2-[(3-chlorophenyl)methyl]-5-methyl-4-phenyl-1H-pyrazol-3-one

C17H15ClN2O — CID 22769211

IUPAC2-[(3-chlorophenyl)methyl]-5-methyl-4-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(Cc2cccc(Cl)c2)c(=O)c1-c1ccccc1
InChIInChI=1S/C17H15ClN2O/c1-12-16(14-7-3-2-4-8-14)17(21)20(19-12)11-13-6-5-9-15(18)10-13/h2-10,19H,11H2,1H3
InChIKeyPEGGNQTXFPDQSX-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.85
Rot. Bonds3

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

2-[(3-chlorophenyl)methyl]-5-methyl-4-phenyl-1H-pyrazol-3-one (PubChem CID 22769211) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-5-methyl-4-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-5-methyl-4-phenyl-1H-pyrazol-3-one
PubChem CID22769211
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name2-[(3-chlorophenyl)methyl]-5-methyl-4-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(Cc2cccc(Cl)c2)c(=O)c1-c1ccccc1
InChIInChI=1S/C17H15ClN2O/c1-12-16(14-7-3-2-4-8-14)17(21)20(19-12)11-13-6-5-9-15(18)10-13/h2-10,19H,11H2,1H3
InChIKeyPEGGNQTXFPDQSX-UHFFFAOYSA-N
XLogP3.85
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-5-methyl-4-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-5-methyl-4-phenyl-1H-pyrazol-3-one (CID 22769211) is 2-[(3-chlorophenyl)methyl]-5-methyl-4-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-5-methyl-4-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-5-methyl-4-phenyl-1H-pyrazol-3-one is Cc1[nH]n(Cc2cccc(Cl)c2)c(=O)c1-c1ccccc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-5-methyl-4-phenyl-1H-pyrazol-3-one?
The InChIKey is PEGGNQTXFPDQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-12-16(14-7-3-2-4-8-14)17(21)20(19-12)11-13-6-5-9-15(18)10-13/h2-10,19H,11H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methyl]-5-methyl-4-phenyl-1H-pyrazol-3-one?
2-[(3-chlorophenyl)methyl]-5-methyl-4-phenyl-1H-pyrazol-3-one has a molecular weight of 298.77 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-5-methyl-4-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 22769211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).