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

C30H33N7O2 — CID 166600577

IUPAC4-[[1-(cyclohexylmethyl)triazol-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(CC2CCCCC2)nn1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C30H33N7O2/c1-20-26(29(38)36(32-20)23-14-8-4-9-15-23)28(25-19-35(34-31-25)18-22-12-6-3-7-13-22)27-21(2)33-37(30(27)39)24-16-10-5-11-17-24/h4-5,8-11,14-17,19,22,28,32-33H,3,6-7,12-13,18H2,1-2H3
InChIKeyKDSVUSTUWHEORU-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.61
Rot. Bonds7

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

4-[[1-(cyclohexylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 166600577) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 4-[[1-(cyclohexylmethyl)triazol-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-(cyclohexylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID166600577
Molecular FormulaC30H33N7O2
Molecular Weight523.64 g/mol
Exact Mass523.27
IUPAC Name4-[[1-(cyclohexylmethyl)triazol-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(CC2CCCCC2)nn1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C30H33N7O2/c1-20-26(29(38)36(32-20)23-14-8-4-9-15-23)28(25-19-35(34-31-25)18-22-12-6-3-7-13-22)27-21(2)33-37(30(27)39)24-16-10-5-11-17-24/h4-5,8-11,14-17,19,22,28,32-33H,3,6-7,12-13,18H2,1-2H3
InChIKeyKDSVUSTUWHEORU-UHFFFAOYSA-N
XLogP4.61
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyclohexylmethyl)triazol-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-(cyclohexylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 166600577) is 4-[[1-(cyclohexylmethyl)triazol-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-(cyclohexylmethyl)triazol-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-(cyclohexylmethyl)triazol-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(CC2CCCCC2)nn1)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[[1-(cyclohexylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is KDSVUSTUWHEORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-20-26(29(38)36(32-20)23-14-8-4-9-15-23)28(25-19-35(34-31-25)18-22-12-6-3-7-13-22)27-21(2)33-37(30(27)39)24-16-10-5-11-17-24/h4-5,8-11,14-17,19,22,28,32-33H,3,6-7,12-13,18H2,1-2H3.
What are the key properties of 4-[[1-(cyclohexylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[[1-(cyclohexylmethyl)triazol-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 523.64 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyclohexylmethyl)triazol-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 166600577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).