2-cyclohexyl-5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-4H-pyrazol-3-one

C24H28N2O — CID 164615011

IUPAC2-cyclohexyl-5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-4H-pyrazol-3-one
SMILESCc1ccc(CC2C(=O)N(C3CCCCC3)N=C2c2ccc(C)cc2)cc1
InChIInChI=1S/C24H28N2O/c1-17-8-12-19(13-9-17)16-22-23(20-14-10-18(2)11-15-20)25-26(24(22)27)21-6-4-3-5-7-21/h8-15,21-22H,3-7,16H2,1-2H3
InChIKeyWIXUXAFPTNJYDK-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.04
Rot. Bonds4

About 2-cyclohexyl-5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-4H-pyrazol-3-one

2-cyclohexyl-5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-4H-pyrazol-3-one (PubChem CID 164615011) has the molecular formula C24H28N2O and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-cyclohexyl-5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-cyclohexyl-5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-4H-pyrazol-3-one
PubChem CID164615011
Molecular FormulaC24H28N2O
Molecular Weight360.50 g/mol
Exact Mass360.22
IUPAC Name2-cyclohexyl-5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-4H-pyrazol-3-one
SMILESCc1ccc(CC2C(=O)N(C3CCCCC3)N=C2c2ccc(C)cc2)cc1
InChIInChI=1S/C24H28N2O/c1-17-8-12-19(13-9-17)16-22-23(20-14-10-18(2)11-15-20)25-26(24(22)27)21-6-4-3-5-7-21/h8-15,21-22H,3-7,16H2,1-2H3
InChIKeyWIXUXAFPTNJYDK-UHFFFAOYSA-N
XLogP5.04
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-4H-pyrazol-3-one?
The IUPAC name of 2-cyclohexyl-5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-4H-pyrazol-3-one (CID 164615011) is 2-cyclohexyl-5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-4H-pyrazol-3-one.
What is the SMILES notation for 2-cyclohexyl-5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-4H-pyrazol-3-one?
The canonical SMILES for 2-cyclohexyl-5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-4H-pyrazol-3-one is Cc1ccc(CC2C(=O)N(C3CCCCC3)N=C2c2ccc(C)cc2)cc1.
What is the InChIKey of 2-cyclohexyl-5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-4H-pyrazol-3-one?
The InChIKey is WIXUXAFPTNJYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O/c1-17-8-12-19(13-9-17)16-22-23(20-14-10-18(2)11-15-20)25-26(24(22)27)21-6-4-3-5-7-21/h8-15,21-22H,3-7,16H2,1-2H3.
What are the key properties of 2-cyclohexyl-5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-4H-pyrazol-3-one?
2-cyclohexyl-5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-4H-pyrazol-3-one has a molecular weight of 360.50 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-4H-pyrazol-3-one is sourced from PubChem (CID 164615011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).