[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate

C33H29ClN4O3 — CID 46013511

About [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate

[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate (PubChem CID 46013511) has the molecular formula C33H29ClN4O3 and a molecular weight of 565.07 g/mol. Its IUPAC name is [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate.

Molecular Properties

• Compound Name: [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
• PubChem CID: 46013511
• Molecular Formula: C33H29ClN4O3
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.19
• IUPAC Name: [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
• SMILES: CC(=O)Oc1c(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c(-c2cccc(N(C)C)c2)nn1-c1ccc(C)cc1
• InChI: InChI=1S/C33H29ClN4O3/c1-21-11-17-28(18-12-21)38-33(41-22(2)39)30(31(36-38)24-7-6-10-29(20-24)37(3)4)23-13-15-27(16-14-23)35-32(40)25-8-5-9-26(34)19-25/h5-20H,1-4H3,(H,35,40)
• InChIKey: JUUMKBVNABXTFP-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.07
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate?

The IUPAC name of [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate (CID 46013511) is [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate.

What is the SMILES notation for [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate?

The canonical SMILES for [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c(-c2cccc(N(C)C)c2)nn1-c1ccc(C)cc1.

What is the InChIKey of [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate?

The InChIKey is JUUMKBVNABXTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN4O3/c1-21-11-17-28(18-12-21)38-33(41-22(2)39)30(31(36-38)24-7-6-10-29(20-24)37(3)4)23-13-15-27(16-14-23)35-32(40)25-8-5-9-26(34)19-25/h5-20H,1-4H3,(H,35,40).

What are the key properties of [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate?

[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate has a molecular weight of 565.07 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46013511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).