4-[(1-cyclohexyltriazol-4-yl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C29H31N7O2 — CID 166600578

IUPAC4-[(1-cyclohexyltriazol-4-yl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1cn(C2CCCCC2)nn1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C29H31N7O2/c1-19-25(28(37)35(31-19)22-14-8-4-9-15-22)27(24-18-34(33-30-24)21-12-6-3-7-13-21)26-20(2)32-36(29(26)38)23-16-10-5-11-17-23/h4-5,8-11,14-18,21,27,31-32H,3,6-7,12-13H2,1-2H3
InChIKeyVJDRYDUHXIVXHT-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.54
Rot. Bonds6

About 4-[(1-cyclohexyltriazol-4-yl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(1-cyclohexyltriazol-4-yl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 166600578) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-[(1-cyclohexyltriazol-4-yl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(1-cyclohexyltriazol-4-yl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID166600578
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Name4-[(1-cyclohexyltriazol-4-yl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1cn(C2CCCCC2)nn1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C29H31N7O2/c1-19-25(28(37)35(31-19)22-14-8-4-9-15-22)27(24-18-34(33-30-24)21-12-6-3-7-13-21)26-20(2)32-36(29(26)38)23-16-10-5-11-17-23/h4-5,8-11,14-18,21,27,31-32H,3,6-7,12-13H2,1-2H3
InChIKeyVJDRYDUHXIVXHT-UHFFFAOYSA-N
XLogP4.54
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(1-cyclohexyltriazol-4-yl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclohexyltriazol-4-yl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(1-cyclohexyltriazol-4-yl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 166600578) is 4-[(1-cyclohexyltriazol-4-yl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(1-cyclohexyltriazol-4-yl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(1-cyclohexyltriazol-4-yl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cn(C2CCCCC2)nn1)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(1-cyclohexyltriazol-4-yl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is VJDRYDUHXIVXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-19-25(28(37)35(31-19)22-14-8-4-9-15-22)27(24-18-34(33-30-24)21-12-6-3-7-13-21)26-20(2)32-36(29(26)38)23-16-10-5-11-17-23/h4-5,8-11,14-18,21,27,31-32H,3,6-7,12-13H2,1-2H3.
What are the key properties of 4-[(1-cyclohexyltriazol-4-yl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(1-cyclohexyltriazol-4-yl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 509.61 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclohexyltriazol-4-yl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 166600578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).