1-methyl-5-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile

C8H8F3N3 — CID 83381936

IUPAC1-methyl-5-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
SMILESCC(c1c(C#N)cnn1C)C(F)(F)F
InChIInChI=1S/C8H8F3N3/c1-5(8(9,10)11)7-6(3-12)4-13-14(7)2/h4-5H,1-2H3
InChIKeyWOAYRZSJUZHFGY-UHFFFAOYSA-N
MW203.17 g/mol
LogP1.96
Rot. Bonds1

About 1-methyl-5-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile

1-methyl-5-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile (PubChem CID 83381936) has the molecular formula C8H8F3N3 and a molecular weight of 203.17 g/mol. Its IUPAC name is 1-methyl-5-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
PubChem CID83381936
Molecular FormulaC8H8F3N3
Molecular Weight203.17 g/mol
Exact Mass203.07
IUPAC Name1-methyl-5-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
SMILESCC(c1c(C#N)cnn1C)C(F)(F)F
InChIInChI=1S/C8H8F3N3/c1-5(8(9,10)11)7-6(3-12)4-13-14(7)2/h4-5H,1-2H3
InChIKeyWOAYRZSJUZHFGY-UHFFFAOYSA-N
XLogP1.96
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 24993123
1H-Pyrazole, 5-cyclopropyl-4-ethynyl-1-methyl-
CID 66509540
4-iodo-1-methyl-3-(propan-2-yl)-1H-pyrazole
CID 75355957
3-ethyl-1-methyl-1H-pyrazole-4-carbonitrile
CID 82651107
[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]methanamine
CID 39869194
3-ethyl-4-ethynyl-1-methyl-1H-pyrazole
CID 104276778
1-Tert-butyl-3-ethyl-4-(trifluoromethyl)pyrazole
CID 14175133
1-Tert-butyl-3-propan-2-yl-4-(trifluoromethyl)pyrazole
CID 14175134
1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carbonitrile
CID 15112573
(2S)-2-[methyl-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]amino]propanenitrile
CID 97878157
[(3-i-propyl-1H-pyrazole-1-yl)methyl](3,3,3-trifluoropropyl) malononitrile
CID 11277575
3-(2,2-Difluoro-2-iodoethyl)-1,4-dimethylpyrazole
CID 20706403

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile?
The IUPAC name of 1-methyl-5-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile (CID 83381936) is 1-methyl-5-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-5-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-methyl-5-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile is CC(c1c(C#N)cnn1C)C(F)(F)F.
What is the InChIKey of 1-methyl-5-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile?
The InChIKey is WOAYRZSJUZHFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3/c1-5(8(9,10)11)7-6(3-12)4-13-14(7)2/h4-5H,1-2H3.
What are the key properties of 1-methyl-5-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile?
1-methyl-5-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile has a molecular weight of 203.17 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 83381936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).