(3S)-1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one

C26H31N3O — CID 92768051

IUPAC(3S)-1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one
SMILESCC[C@H](C)CC(=O)N1CCC(n2nc(-c3ccccc3)cc2-c2ccccc2)CC1
InChIInChI=1S/C26H31N3O/c1-3-20(2)18-26(30)28-16-14-23(15-17-28)29-25(22-12-8-5-9-13-22)19-24(27-29)21-10-6-4-7-11-21/h4-13,19-20,23H,3,14-18H2,1-2H3/t20-/m0/s1
InChIKeyCQPNHHCPXXQFRN-FQEVSTJZSA-N
MW401.55 g/mol
LogP5.82
Rot. Bonds6

About (3S)-1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one

(3S)-1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one (PubChem CID 92768051) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is (3S)-1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one
PubChem CID92768051
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name(3S)-1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one
SMILESCC[C@H](C)CC(=O)N1CCC(n2nc(-c3ccccc3)cc2-c2ccccc2)CC1
InChIInChI=1S/C26H31N3O/c1-3-20(2)18-26(30)28-16-14-23(15-17-28)29-25(22-12-8-5-9-13-22)19-24(27-29)21-10-6-4-7-11-21/h4-13,19-20,23H,3,14-18H2,1-2H3/t20-/m0/s1
InChIKeyCQPNHHCPXXQFRN-FQEVSTJZSA-N
XLogP5.82
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one
CID 92768050
1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 46704974
[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 46704929
4-(3,5-diphenylpyrazol-1-yl)-1-methylpiperidine
CID 59007278
[3,5-bis(trifluoromethyl)phenyl]-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone
CID 46097776
(3S)-1-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one
CID 92767945
2-(1-butanoylazetidin-3-yl)-6-phenylpyridazin-3-one
CID 92586204
1-[5-(1-cyclopentyl-3-phenylpyrazol-5-yl)thiophen-2-yl]-2-methylpropan-1-one
CID 58955895
N-ethyl-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carbohydrazide
CID 143294507
3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90631318
ethyl 5-(4-fluorophenyl)-1-[1-[(2R)-2-phenoxypropanoyl]piperidin-4-yl]pyrazole-3-carboxylate
CID 92770029
1-[4-[(3R)-1-[1-(2,6-diphenylpyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
CID 23589117

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one?
The IUPAC name of (3S)-1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one (CID 92768051) is (3S)-1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one.
What is the SMILES notation for (3S)-1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one?
The canonical SMILES for (3S)-1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one is CC[C@H](C)CC(=O)N1CCC(n2nc(-c3ccccc3)cc2-c2ccccc2)CC1.
What is the InChIKey of (3S)-1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one?
The InChIKey is CQPNHHCPXXQFRN-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31N3O/c1-3-20(2)18-26(30)28-16-14-23(15-17-28)29-25(22-12-8-5-9-13-22)19-24(27-29)21-10-6-4-7-11-21/h4-13,19-20,23H,3,14-18H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one?
(3S)-1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one has a molecular weight of 401.55 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one is sourced from PubChem (CID 92768051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).