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

C27H20Cl2N2O2 — CID 54578942

IUPAC2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12
InChIInChI=1S/C27H20Cl2N2O2/c1-16-24(27(33)31(30-16)21-13-11-20(29)12-14-21)25(18-6-9-19(28)10-7-18)26-22-5-3-2-4-17(22)8-15-23(26)32/h2-15,25,30,32H,1H3
InChIKeyHMWUSJJNUUAOLT-UHFFFAOYSA-N
MW475.38 g/mol
LogP6.82
Rot. Bonds4

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

2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 54578942) has the molecular formula C27H20Cl2N2O2 and a molecular weight of 475.38 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-1H-pyrazol-3-one
PubChem CID54578942
Molecular FormulaC27H20Cl2N2O2
Molecular Weight475.38 g/mol
Exact Mass474.09
IUPAC Name2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12
InChIInChI=1S/C27H20Cl2N2O2/c1-16-24(27(33)31(30-16)21-13-11-20(29)12-14-21)25(18-6-9-19(28)10-7-18)26-22-5-3-2-4-17(22)8-15-23(26)32/h2-15,25,30,32H,1H3
InChIKeyHMWUSJJNUUAOLT-UHFFFAOYSA-N
XLogP6.82
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.38
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-1H-pyrazol-3-one (CID 54578942) is 2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is HMWUSJJNUUAOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N2O2/c1-16-24(27(33)31(30-16)21-13-11-20(29)12-14-21)25(18-6-9-19(28)10-7-18)26-22-5-3-2-4-17(22)8-15-23(26)32/h2-15,25,30,32H,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-1H-pyrazol-3-one?
2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 475.38 g/mol, XLogP of 6.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 54578942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).