Name: 5-Formamide-1-(2-formyloxyethl)pyrazole
SKU: 116856-18-9

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Basic Information

Molecular Structure:
CAS No.:	116856-18-9
Name:	5-Formamide-1-(2-formyloxyethl)pyrazole
Article Data:	4

Formula:	C₇H₉N₃O₃
Molecular Weight:	183.167
Synonyms:	N-[1-[2-(Formyloxy)ethyl]-1H-pyrazol-5-yl]formamide;5-Formamido-1-(2-formyloxyethyl)-1H-pyrazole;
EINECS:	1308068-626-2
Density:	1.32 g/cm³
Melting Point:	84-86 °C
Boiling Point:	414.8 °C at 760 mmHg
Flash Point:	204.7 °C
Appearance:	white powder
PSA:	73.22000
LogP:	0.96920

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Specification

The IUPAC name of Formamide,N-[1-[2-(formyloxy)ethyl]-1H-pyrazol-5-yl]- is 2-(5-formamidopyrazol-1-yl)ethyl formate. With the CAS registry number 116856-18-9, it is also named as N-[1-[2-(Formyloxy)ethyl]-1H-pyrazol-5-yl]formamide. In addition, its molecular formula is C₇H₉N₃O₃ and its molecular weight is 183.16.

The other characteristics of Formamide,N-[1-[2-(formyloxy)ethyl]-1H-pyrazol-5-yl]- can be summarized as: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 6.46; (5)ACD/KOC (pH 7.4): 6.46; (6)H bond acceptors: 6; (7)H bond donors: 1; (8)Freely Rotating Bonds: 5; (9)Polar Surface Area: 73.22 Å²; (10)Index of Refraction: 1.572; (11)Molar Refractivity: 45.41 cm³; (12)Molar Volume: 138 cm³; (13)Polarizability: 18×10^-24cm³; (14)Surface Tension: 53.9 dyne/cm; (15)Density: 1.32 g/cm³; (16)Flash Point: 204.7 °C; (17)Melting point: 84-86 °C; (18)Enthalpy of Vaporization: 66.78 kJ/mol; (19)Boiling Point: 414.8 °C at 760 mmHg; (20)Vapour Pressure: 4.32E-07 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=CNc1ccnn1CCOC=O
(2)InChI:InChI=1/C7H9N3O3/c11-5-8-7-1-2-9-10(7)3-4-13-6-12/h1-2,5-6H,3-4H2,(H,8,11)
(3)InChIKey:ADNBFDFIEWMUBJ-UHFFFAOYAL
(4)Std. InChI:InChI=1S/C7H9N3O3/c11-5-8-7-1-2-9-10(7)3-4-13-6-12/h1-2,5-6H,3-4H2,(H,8,11)
(5)Std. InChIKey:ADNBFDFIEWMUBJ-UHFFFAOYSA-N