1-(4-butyl-3-phenyl-1H-pyrazol-5-yl)-4-(4-methylphenyl)butan-2-one

C24H28N2O — CID 156886782

IUPAC1-(4-butyl-3-phenyl-1H-pyrazol-5-yl)-4-(4-methylphenyl)butan-2-one
SMILESCCCCc1c(-c2ccccc2)n[nH]c1CC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C24H28N2O/c1-3-4-10-22-23(25-26-24(22)20-8-6-5-7-9-20)17-21(27)16-15-19-13-11-18(2)12-14-19/h5-9,11-14H,3-4,10,15-17H2,1-2H3,(H,25,26)
InChIKeyYWDPKVUQZYCXNV-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.47
Rot. Bonds9

About 1-(4-butyl-3-phenyl-1H-pyrazol-5-yl)-4-(4-methylphenyl)butan-2-one

1-(4-butyl-3-phenyl-1H-pyrazol-5-yl)-4-(4-methylphenyl)butan-2-one (PubChem CID 156886782) has the molecular formula C24H28N2O and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-(4-butyl-3-phenyl-1H-pyrazol-5-yl)-4-(4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name1-(4-butyl-3-phenyl-1H-pyrazol-5-yl)-4-(4-methylphenyl)butan-2-one
PubChem CID156886782
Molecular FormulaC24H28N2O
Molecular Weight360.50 g/mol
Exact Mass360.22
IUPAC Name1-(4-butyl-3-phenyl-1H-pyrazol-5-yl)-4-(4-methylphenyl)butan-2-one
SMILESCCCCc1c(-c2ccccc2)n[nH]c1CC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C24H28N2O/c1-3-4-10-22-23(25-26-24(22)20-8-6-5-7-9-20)17-21(27)16-15-19-13-11-18(2)12-14-19/h5-9,11-14H,3-4,10,15-17H2,1-2H3,(H,25,26)
InChIKeyYWDPKVUQZYCXNV-UHFFFAOYSA-N
XLogP5.47
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butyl-3-phenyl-1H-pyrazol-5-yl)-4-(4-methylphenyl)butan-2-one?
The IUPAC name of 1-(4-butyl-3-phenyl-1H-pyrazol-5-yl)-4-(4-methylphenyl)butan-2-one (CID 156886782) is 1-(4-butyl-3-phenyl-1H-pyrazol-5-yl)-4-(4-methylphenyl)butan-2-one.
What is the SMILES notation for 1-(4-butyl-3-phenyl-1H-pyrazol-5-yl)-4-(4-methylphenyl)butan-2-one?
The canonical SMILES for 1-(4-butyl-3-phenyl-1H-pyrazol-5-yl)-4-(4-methylphenyl)butan-2-one is CCCCc1c(-c2ccccc2)n[nH]c1CC(=O)CCc1ccc(C)cc1.
What is the InChIKey of 1-(4-butyl-3-phenyl-1H-pyrazol-5-yl)-4-(4-methylphenyl)butan-2-one?
The InChIKey is YWDPKVUQZYCXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O/c1-3-4-10-22-23(25-26-24(22)20-8-6-5-7-9-20)17-21(27)16-15-19-13-11-18(2)12-14-19/h5-9,11-14H,3-4,10,15-17H2,1-2H3,(H,25,26).
What are the key properties of 1-(4-butyl-3-phenyl-1H-pyrazol-5-yl)-4-(4-methylphenyl)butan-2-one?
1-(4-butyl-3-phenyl-1H-pyrazol-5-yl)-4-(4-methylphenyl)butan-2-one has a molecular weight of 360.50 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyl-3-phenyl-1H-pyrazol-5-yl)-4-(4-methylphenyl)butan-2-one is sourced from PubChem (CID 156886782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).