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

C27H21ClN2O2 — CID 54772072

IUPAC4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12
InChIInChI=1S/C27H21ClN2O2/c1-17-24(27(32)30(29-17)21-8-3-2-4-9-21)25(19-11-14-20(28)15-12-19)26-22-10-6-5-7-18(22)13-16-23(26)31/h2-16,25,29,31H,1H3
InChIKeyZVQVIGFQSPYUOT-UHFFFAOYSA-N
MW440.93 g/mol
LogP6.17
Rot. Bonds4

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

4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 54772072) has the molecular formula C27H21ClN2O2 and a molecular weight of 440.93 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID54772072
Molecular FormulaC27H21ClN2O2
Molecular Weight440.93 g/mol
Exact Mass440.13
IUPAC Name4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12
InChIInChI=1S/C27H21ClN2O2/c1-17-24(27(32)30(29-17)21-8-3-2-4-9-21)25(19-11-14-20(28)15-12-19)26-22-10-6-5-7-18(22)13-16-23(26)31/h2-16,25,29,31H,1H3
InChIKeyZVQVIGFQSPYUOT-UHFFFAOYSA-N
XLogP6.17
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 54772072) is 4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12.
What is the InChIKey of 4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is ZVQVIGFQSPYUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O2/c1-17-24(27(32)30(29-17)21-8-3-2-4-9-21)25(19-11-14-20(28)15-12-19)26-22-10-6-5-7-18(22)13-16-23(26)31/h2-16,25,29,31H,1H3.
What are the key properties of 4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 440.93 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 54772072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).