4-(4-chlorobenzoyl)-1-[(4-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one

C24H18ClFN2O2 — CID 44563363

IUPAC4-(4-chlorobenzoyl)-1-[(4-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one
SMILESCc1c(C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1Cc1ccc(F)cc1
InChIInChI=1S/C24H18ClFN2O2/c1-16-22(23(29)18-9-11-19(25)12-10-18)24(30)28(21-5-3-2-4-6-21)27(16)15-17-7-13-20(26)14-8-17/h2-14H,15H2,1H3
InChIKeyLTHMSRPIRAAWHW-UHFFFAOYSA-N
MW420.87 g/mol
LogP5.02
Rot. Bonds5

About 4-(4-chlorobenzoyl)-1-[(4-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one

4-(4-chlorobenzoyl)-1-[(4-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 44563363) has the molecular formula C24H18ClFN2O2 and a molecular weight of 420.87 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-1-[(4-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-1-[(4-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one
PubChem CID44563363
Molecular FormulaC24H18ClFN2O2
Molecular Weight420.87 g/mol
Exact Mass420.10
IUPAC Name4-(4-chlorobenzoyl)-1-[(4-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one
SMILESCc1c(C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1Cc1ccc(F)cc1
InChIInChI=1S/C24H18ClFN2O2/c1-16-22(23(29)18-9-11-19(25)12-10-18)24(30)28(21-5-3-2-4-6-21)27(16)15-17-7-13-20(26)14-8-17/h2-14H,15H2,1H3
InChIKeyLTHMSRPIRAAWHW-UHFFFAOYSA-N
XLogP5.02
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.87
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-1-[(4-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-(4-chlorobenzoyl)-1-[(4-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one (CID 44563363) is 4-(4-chlorobenzoyl)-1-[(4-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-(4-chlorobenzoyl)-1-[(4-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-(4-chlorobenzoyl)-1-[(4-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one is Cc1c(C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1Cc1ccc(F)cc1.
What is the InChIKey of 4-(4-chlorobenzoyl)-1-[(4-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is LTHMSRPIRAAWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O2/c1-16-22(23(29)18-9-11-19(25)12-10-18)24(30)28(21-5-3-2-4-6-21)27(16)15-17-7-13-20(26)14-8-17/h2-14H,15H2,1H3.
What are the key properties of 4-(4-chlorobenzoyl)-1-[(4-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one?
4-(4-chlorobenzoyl)-1-[(4-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 420.87 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-1-[(4-fluorophenyl)methyl]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 44563363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).