(4-benzylpiperidin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone

C31H33N3O2 — CID 42755403

IUPAC(4-benzylpiperidin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)n(-c3cc(C)ccc3C)n2)cc1
InChIInChI=1S/C31H33N3O2/c1-22-9-10-23(2)29(19-22)34-30(21-28(32-34)26-11-13-27(36-3)14-12-26)31(35)33-17-15-25(16-18-33)20-24-7-5-4-6-8-24/h4-14,19,21,25H,15-18,20H2,1-3H3
InChIKeyIQESHZMHERGRPZ-UHFFFAOYSA-N
MW479.62 g/mol
LogP6.26
Rot. Bonds6

About (4-benzylpiperidin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone

(4-benzylpiperidin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone (PubChem CID 42755403) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone
PubChem CID42755403
Molecular FormulaC31H33N3O2
Molecular Weight479.62 g/mol
Exact Mass479.26
IUPAC Name(4-benzylpiperidin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)n(-c3cc(C)ccc3C)n2)cc1
InChIInChI=1S/C31H33N3O2/c1-22-9-10-23(2)29(19-22)34-30(21-28(32-34)26-11-13-27(36-3)14-12-26)31(35)33-17-15-25(16-18-33)20-24-7-5-4-6-8-24/h4-14,19,21,25H,15-18,20H2,1-3H3
InChIKeyIQESHZMHERGRPZ-UHFFFAOYSA-N
XLogP6.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 4320538
ethyl 1-[3-(4-methoxyphenyl)-1-phenylpyrazole-5-carbonyl]piperidine-4-carboxylate
CID 5145752
[3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 3919711
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone
CID 7265359
[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42660638
1-(2,5-dimethylphenyl)-N-(2-methoxyethyl)-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 5195626
(4-benzylpiperidin-1-yl)-[1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone
CID 3683577
(4-benzylpiperidin-1-yl)-[6-(4-methoxyphenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 44821564
ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4211576
N-butyl-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 3993802
1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 42755424
1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(2-pyridin-2-ylethyl)pyrazole-5-carboxamide
CID 42755416

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone (CID 42755403) is (4-benzylpiperidin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)n(-c3cc(C)ccc3C)n2)cc1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone?
The InChIKey is IQESHZMHERGRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2/c1-22-9-10-23(2)29(19-22)34-30(21-28(32-34)26-11-13-27(36-3)14-12-26)31(35)33-17-15-25(16-18-33)20-24-7-5-4-6-8-24/h4-14,19,21,25H,15-18,20H2,1-3H3.
What are the key properties of (4-benzylpiperidin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone?
(4-benzylpiperidin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone has a molecular weight of 479.62 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 42755403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).