1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile

C18H17F3N4O — CID 49062515

IUPAC1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
SMILESCc1ccc(-n2ncc(C(=O)N3CCC(C#N)CC3)c2C(F)(F)F)cc1
InChIInChI=1S/C18H17F3N4O/c1-12-2-4-14(5-3-12)25-16(18(19,20)21)15(11-23-25)17(26)24-8-6-13(10-22)7-9-24/h2-5,11,13H,6-9H2,1H3
InChIKeyHEAMJVXUDNNYNU-UHFFFAOYSA-N
MW362.36 g/mol
LogP3.58
Rot. Bonds2

About 1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile

1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile (PubChem CID 49062515) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
PubChem CID49062515
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
SMILESCc1ccc(-n2ncc(C(=O)N3CCC(C#N)CC3)c2C(F)(F)F)cc1
InChIInChI=1S/C18H17F3N4O/c1-12-2-4-14(5-3-12)25-16(18(19,20)21)15(11-23-25)17(26)24-8-6-13(10-22)7-9-24/h2-5,11,13H,6-9H2,1H3
InChIKeyHEAMJVXUDNNYNU-UHFFFAOYSA-N
XLogP3.58
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 30767867
(4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 78828139
(3-aminopiperidin-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119380884
[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
2-[4-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134041684
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 21105026
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55465999
(4-aminopiperidin-1-yl)-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119376801
[4-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55879028
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(2-methylmorpholin-4-yl)methanone
CID 46536673
[4-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119563921

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile (CID 49062515) is 1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile is Cc1ccc(-n2ncc(C(=O)N3CCC(C#N)CC3)c2C(F)(F)F)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile?
The InChIKey is HEAMJVXUDNNYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O/c1-12-2-4-14(5-3-12)25-16(18(19,20)21)15(11-23-25)17(26)24-8-6-13(10-22)7-9-24/h2-5,11,13H,6-9H2,1H3.
What are the key properties of 1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile?
1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile has a molecular weight of 362.36 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 49062515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).