(3,4-dimethoxyphenyl)-[1-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanone

C25H27N3O4 — CID 56852640

IUPAC(3,4-dimethoxyphenyl)-[1-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)C2CCCN(C(=O)c3cn[nH]c3-c3cccc(C)c3)C2)cc1OC
InChIInChI=1S/C25H27N3O4/c1-16-6-4-7-17(12-16)23-20(14-26-27-23)25(30)28-11-5-8-19(15-28)24(29)18-9-10-21(31-2)22(13-18)32-3/h4,6-7,9-10,12-14,19H,5,8,11,15H2,1-3H3,(H,26,27)
InChIKeyXKBCSXOFCQAHJI-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.14
Rot. Bonds6

About (3,4-dimethoxyphenyl)-[1-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanone

(3,4-dimethoxyphenyl)-[1-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanone (PubChem CID 56852640) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[1-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[1-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanone
PubChem CID56852640
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name(3,4-dimethoxyphenyl)-[1-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)C2CCCN(C(=O)c3cn[nH]c3-c3cccc(C)c3)C2)cc1OC
InChIInChI=1S/C25H27N3O4/c1-16-6-4-7-17(12-16)23-20(14-26-27-23)25(30)28-11-5-8-19(15-28)24(29)18-9-10-21(31-2)22(13-18)32-3/h4,6-7,9-10,12-14,19H,5,8,11,15H2,1-3H3,(H,26,27)
InChIKeyXKBCSXOFCQAHJI-UHFFFAOYSA-N
XLogP4.14
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dimethoxyphenyl)-[(3S)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone
CID 95711372
(3,4-dimethoxyphenyl)-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]methanone
CID 72908092
(4-methoxyphenyl)-[(3S)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone
CID 95791894
[(3R)-3-(1-ethylimidazol-2-yl)piperidin-1-yl]-[5-(3-methylphenyl)-1H-pyrazol-4-yl]methanone
CID 97141939
(3,4-dimethoxyphenyl)-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methanone
CID 45188321
1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone
CID 42527385
furan-2-yl-[4-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone
CID 119069076
(4-fluorophenyl)-[1-(3-methylbenzoyl)piperidin-3-yl]methanone
CID 110394780
[3-(4-fluoroanilino)piperidin-1-yl]-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 45218235
[1-(3-methoxybenzoyl)piperidin-3-yl]-(4-methylphenyl)methanone
CID 110394605
[1-(2-methoxybenzoyl)piperidin-3-yl]-(4-methoxyphenyl)methanone
CID 110394690
[(3R)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 95221550

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[1-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[1-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanone (CID 56852640) is (3,4-dimethoxyphenyl)-[1-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[1-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[1-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanone is COc1ccc(C(=O)C2CCCN(C(=O)c3cn[nH]c3-c3cccc(C)c3)C2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[1-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanone?
The InChIKey is XKBCSXOFCQAHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-16-6-4-7-17(12-16)23-20(14-26-27-23)25(30)28-11-5-8-19(15-28)24(29)18-9-10-21(31-2)22(13-18)32-3/h4,6-7,9-10,12-14,19H,5,8,11,15H2,1-3H3,(H,26,27).
What are the key properties of (3,4-dimethoxyphenyl)-[1-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanone?
(3,4-dimethoxyphenyl)-[1-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanone has a molecular weight of 433.51 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[1-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanone is sourced from PubChem (CID 56852640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).