2-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]phenyl]acetonitrile

C19H22N4O — CID 95606726

IUPAC2-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]phenyl]acetonitrile
SMILESCc1cc(C)n([C@@H]2CCCN(C(=O)c3cccc(CC#N)c3)C2)n1
InChIInChI=1S/C19H22N4O/c1-14-11-15(2)23(21-14)18-7-4-10-22(13-18)19(24)17-6-3-5-16(12-17)8-9-20/h3,5-6,11-12,18H,4,7-8,10,13H2,1-2H3/t18-/m1/s1
InChIKeyVOJWDXLQAQCWGL-GOSISDBHSA-N
MW322.41 g/mol
LogP3.04
Rot. Bonds3

About 2-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]phenyl]acetonitrile

2-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]phenyl]acetonitrile (PubChem CID 95606726) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]phenyl]acetonitrile
PubChem CID95606726
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name2-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]phenyl]acetonitrile
SMILESCc1cc(C)n([C@@H]2CCCN(C(=O)c3cccc(CC#N)c3)C2)n1
InChIInChI=1S/C19H22N4O/c1-14-11-15(2)23(21-14)18-7-4-10-22(13-18)19(24)17-6-3-5-16(12-17)8-9-20/h3,5-6,11-12,18H,4,7-8,10,13H2,1-2H3/t18-/m1/s1
InChIKeyVOJWDXLQAQCWGL-GOSISDBHSA-N
XLogP3.04
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 95347958
1,3-benzodioxol-5-yl-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95338015
1-benzofuran-2-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95606705
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 50969651
[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 95354154
[6-(cyclopropylamino)-3-pyridinyl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95344948
(3R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-3-carboxylic acid
CID 124576726
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 72877286
(3S)-1-[3-(cyanomethyl)benzoyl]-N-cyclopentylpiperidine-3-sulfonamide
CID 97348456
(3R)-1-[3-(cyanomethyl)benzoyl]-N-cyclopentylpiperidine-3-sulfonamide
CID 97348457
1,3-benzodioxol-4-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95737390
[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-quinoxalin-2-ylmethanone
CID 95346427

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]phenyl]acetonitrile (CID 95606726) is 2-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]phenyl]acetonitrile is Cc1cc(C)n([C@@H]2CCCN(C(=O)c3cccc(CC#N)c3)C2)n1.
What is the InChIKey of 2-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]phenyl]acetonitrile?
The InChIKey is VOJWDXLQAQCWGL-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22N4O/c1-14-11-15(2)23(21-14)18-7-4-10-22(13-18)19(24)17-6-3-5-16(12-17)8-9-20/h3,5-6,11-12,18H,4,7-8,10,13H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]phenyl]acetonitrile?
2-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]phenyl]acetonitrile has a molecular weight of 322.41 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]phenyl]acetonitrile is sourced from PubChem (CID 95606726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).