[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

C31H24ClN3O4 — CID 2468258

IUPAC[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1cccc(NC(=O)[C@@H](OC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c2ccccc2)c1
InChIInChI=1S/C31H24ClN3O4/c1-38-26-14-8-11-24(19-26)33-30(36)29(22-9-4-2-5-10-22)39-31(37)27-20-35(25-12-6-3-7-13-25)34-28(27)21-15-17-23(32)18-16-21/h2-20,29H,1H3,(H,33,36)/t29-/m0/s1
InChIKeyDVNGMFVMHGYRMB-LJAQVGFWSA-N
MW538.00 g/mol
LogP6.74
Rot. Bonds8

About [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 2468258) has the molecular formula C31H24ClN3O4 and a molecular weight of 538.00 g/mol. Its IUPAC name is [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID2468258
Molecular FormulaC31H24ClN3O4
Molecular Weight538.00 g/mol
Exact Mass537.15
IUPAC Name[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1cccc(NC(=O)[C@@H](OC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c2ccccc2)c1
InChIInChI=1S/C31H24ClN3O4/c1-38-26-14-8-11-24(19-26)33-30(36)29(22-9-4-2-5-10-22)39-31(37)27-20-35(25-12-6-3-7-13-25)34-28(27)21-15-17-23(32)18-16-21/h2-20,29H,1H3,(H,33,36)/t29-/m0/s1
InChIKeyDVNGMFVMHGYRMB-LJAQVGFWSA-N
XLogP6.74
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.00
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-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 [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (CID 2468258) is [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is COc1cccc(NC(=O)[C@@H](OC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is DVNGMFVMHGYRMB-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H24ClN3O4/c1-38-26-14-8-11-24(19-26)33-30(36)29(22-9-4-2-5-10-22)39-31(37)27-20-35(25-12-6-3-7-13-25)34-28(27)21-15-17-23(32)18-16-21/h2-20,29H,1H3,(H,33,36)/t29-/m0/s1.
What are the key properties of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 538.00 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2468258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).