[2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C20H16ClFN2O3 — CID 7557430

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H16ClFN2O3/c1-13-18(19(21)24(23-13)11-14-5-3-2-4-6-14)20(26)27-12-17(25)15-7-9-16(22)10-8-15/h2-10H,11-12H2,1H3
InChIKeyZKMVXMRENZBGSN-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.07
Rot. Bonds6

About [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 7557430) has the molecular formula C20H16ClFN2O3 and a molecular weight of 386.81 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID7557430
Molecular FormulaC20H16ClFN2O3
Molecular Weight386.81 g/mol
Exact Mass386.08
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H16ClFN2O3/c1-13-18(19(21)24(23-13)11-14-5-3-2-4-6-14)20(26)27-12-17(25)15-7-9-16(22)10-8-15/h2-10H,11-12H2,1H3
InChIKeyZKMVXMRENZBGSN-UHFFFAOYSA-N
XLogP4.07
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 7557430) is [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is ZKMVXMRENZBGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O3/c1-13-18(19(21)24(23-13)11-14-5-3-2-4-6-14)20(26)27-12-17(25)15-7-9-16(22)10-8-15/h2-10H,11-12H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 386.81 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 7557430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).