2-[4-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C22H19F3N6O — CID 134041684

IUPAC2-[4-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1ccc(-n2ncc(C(=O)N3CCN(c4ncccc4C#N)CC3)c2C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N6O/c1-15-4-6-17(7-5-15)31-19(22(23,24)25)18(14-28-31)21(32)30-11-9-29(10-12-30)20-16(13-26)3-2-8-27-20/h2-8,14H,9-12H2,1H3
InChIKeyGUNSXDIKBWKGMV-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.43
Rot. Bonds3

About 2-[4-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 134041684) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is 2-[4-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID134041684
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC Name2-[4-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1ccc(-n2ncc(C(=O)N3CCN(c4ncccc4C#N)CC3)c2C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N6O/c1-15-4-6-17(7-5-15)31-19(22(23,24)25)18(14-28-31)21(32)30-11-9-29(10-12-30)20-16(13-26)3-2-8-27-20/h2-8,14H,9-12H2,1H3
InChIKeyGUNSXDIKBWKGMV-UHFFFAOYSA-N
XLogP3.43
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
CID 49062515
(4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 78828139
2-[4-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55607525
[1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 30767867
2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 2812107
2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 110397273
(3-aminopiperidin-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119380884
2-[4-(2-pyrazol-1-ylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78889228
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 24663755
[3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119492597
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 30766526
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 37281544

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 134041684) is 2-[4-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is Cc1ccc(-n2ncc(C(=O)N3CCN(c4ncccc4C#N)CC3)c2C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is GUNSXDIKBWKGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O/c1-15-4-6-17(7-5-15)31-19(22(23,24)25)18(14-28-31)21(32)30-11-9-29(10-12-30)20-16(13-26)3-2-8-27-20/h2-8,14H,9-12H2,1H3.
What are the key properties of 2-[4-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 440.43 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 134041684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).