2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one

C25H26N6O2 — CID 90540357

IUPAC2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
SMILESCc1c(C(=O)N2CCC(c3nn(C)c(=O)n3-c3ccccc3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C25H26N6O2/c1-18-22(17-26-31(18)21-11-7-4-8-12-21)24(32)29-15-13-19(14-16-29)23-27-28(2)25(33)30(23)20-9-5-3-6-10-20/h3-12,17,19H,13-16H2,1-2H3
InChIKeyZAJTUOCRPWOSMR-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.08
Rot. Bonds4

About 2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one

2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one (PubChem CID 90540357) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
PubChem CID90540357
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
SMILESCc1c(C(=O)N2CCC(c3nn(C)c(=O)n3-c3ccccc3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C25H26N6O2/c1-18-22(17-26-31(18)21-11-7-4-8-12-21)24(32)29-15-13-19(14-16-29)23-27-28(2)25(33)30(23)20-9-5-3-6-10-20/h3-12,17,19H,13-16H2,1-2H3
InChIKeyZAJTUOCRPWOSMR-UHFFFAOYSA-N
XLogP3.08
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

4-cyclopentyl-2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121114820
4-ethyl-2-(2-methoxyethyl)-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 72717136
5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540480
2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540523
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 119412099
(5-methyl-1-phenylpyrazol-4-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823015
N-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]benzamide
CID 34424786
(5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903755
(3-methoxypyrrolidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 108730568
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 120816830
(5-methyl-1-phenylpyrazol-4-yl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90495061
5-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540529

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one (CID 90540357) is 2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one is Cc1c(C(=O)N2CCC(c3nn(C)c(=O)n3-c3ccccc3)CC2)cnn1-c1ccccc1.
What is the InChIKey of 2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is ZAJTUOCRPWOSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-18-22(17-26-31(18)21-11-7-4-8-12-21)24(32)29-15-13-19(14-16-29)23-27-28(2)25(33)30(23)20-9-5-3-6-10-20/h3-12,17,19H,13-16H2,1-2H3.
What are the key properties of 2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one?
2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 442.52 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 90540357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).