2,2,2-trifluoroethyl N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamate

C10H11F3N4O2 — CID 50987764

IUPAC2,2,2-trifluoroethyl N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OCC(F)(F)F)n(CCC#N)n1
InChIInChI=1S/C10H11F3N4O2/c1-7-5-8(17(16-7)4-2-3-14)15-9(18)19-6-10(11,12)13/h5H,2,4,6H2,1H3,(H,15,18)
InChIKeyFCAKUKDOYOUAQP-UHFFFAOYSA-N
MW276.22 g/mol
LogP2.22
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamate

2,2,2-trifluoroethyl N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamate (PubChem CID 50987764) has the molecular formula C10H11F3N4O2 and a molecular weight of 276.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamate
PubChem CID50987764
Molecular FormulaC10H11F3N4O2
Molecular Weight276.22 g/mol
Exact Mass276.08
IUPAC Name2,2,2-trifluoroethyl N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OCC(F)(F)F)n(CCC#N)n1
InChIInChI=1S/C10H11F3N4O2/c1-7-5-8(17(16-7)4-2-3-14)15-9(18)19-6-10(11,12)13/h5H,2,4,6H2,1H3,(H,15,18)
InChIKeyFCAKUKDOYOUAQP-UHFFFAOYSA-N
XLogP2.22
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2-cyanoethyl)-3-methyl-1H-pyrazol-5-yl]acetamide
CID 45791474
2,2,2-trifluoroethyl N-(1,5-dimethyl-1H-pyrazol-3-yl)carbamate
CID 129912647
N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-N'-(2,2,2-trifluoroethyl)urea
CID 118792560
N-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide
CID 59492320
prop-1-en-2-yl N-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate
CID 66728821
[5-Methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamic acid
CID 71150272
[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]urea
CID 90809414
[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamic acid
CID 91480610
[3-(Difluoromethyl)-1-methylpyrazol-5-yl]carbamic acid
CID 117775416
methyl N-[3-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclopentyl]carbamate
CID 138655268
[3-(Difluoromethyl)-1-methylpyrazol-5-yl]urea
CID 162471994
tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate
CID 169179931

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamate (CID 50987764) is 2,2,2-trifluoroethyl N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamate is Cc1cc(NC(=O)OCC(F)(F)F)n(CCC#N)n1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamate?
The InChIKey is FCAKUKDOYOUAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O2/c1-7-5-8(17(16-7)4-2-3-14)15-9(18)19-6-10(11,12)13/h5H,2,4,6H2,1H3,(H,15,18).
What are the key properties of 2,2,2-trifluoroethyl N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamate?
2,2,2-trifluoroethyl N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamate has a molecular weight of 276.22 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 50987764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).