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

C17H15ClN2O — CID 23334322

IUPAC4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one
SMILESO=c1c(Cc2ccccc2)c[nH]n1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O/c18-16-8-6-14(7-9-16)12-20-17(21)15(11-19-20)10-13-4-2-1-3-5-13/h1-9,11,19H,10,12H2
InChIKeySACNZMYQUMBTJD-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.47
Rot. Bonds4

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

4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one (PubChem CID 23334322) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one
PubChem CID23334322
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one
SMILESO=c1c(Cc2ccccc2)c[nH]n1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O/c18-16-8-6-14(7-9-16)12-20-17(21)15(11-19-20)10-13-4-2-1-3-5-13/h1-9,11,19H,10,12H2
InChIKeySACNZMYQUMBTJD-UHFFFAOYSA-N
XLogP3.47
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one?
The IUPAC name of 4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one (CID 23334322) is 4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one is O=c1c(Cc2ccccc2)c[nH]n1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one?
The InChIKey is SACNZMYQUMBTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c18-16-8-6-14(7-9-16)12-20-17(21)15(11-19-20)10-13-4-2-1-3-5-13/h1-9,11,19H,10,12H2.
What are the key properties of 4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one?
4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one has a molecular weight of 298.77 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 23334322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).