[2-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(4-chlorophenyl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclohexylmethanone

C32H37Cl2N5O3S — CID 23735593

About [2-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(4-chlorophenyl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclohexylmethanone

[2-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(4-chlorophenyl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclohexylmethanone (PubChem CID 23735593) has the molecular formula C32H37Cl2N5O3S and a molecular weight of 642.65 g/mol. Its IUPAC name is [2-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(4-chlorophenyl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclohexylmethanone.

Molecular Properties

• Compound Name: [2-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(4-chlorophenyl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclohexylmethanone
• PubChem CID: 23735593
• Molecular Formula: C32H37Cl2N5O3S
• Molecular Weight: 642.65 g/mol
• Exact Mass: 641.20
• IUPAC Name: [2-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(4-chlorophenyl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclohexylmethanone
• SMILES: Cc1nn(C)c(Cl)c1C1C(C(=O)c2cccs2)C(c2ccc(Cl)cc2)C(C(=O)N2CCNCC2)N1C(=O)C1CCCCC1
• InChI: InChI=1S/C32H37Cl2N5O3S/c1-19-24(30(34)37(2)36-19)27-26(29(40)23-9-6-18-43-23)25(20-10-12-22(33)13-11-20)28(32(42)38-16-14-35-15-17-38)39(27)31(41)21-7-4-3-5-8-21/h6,9-13,18,21,25-28,35H,3-5,7-8,14-17H2,1-2H3
• InChIKey: BIJYOQCBHYBYAR-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(4-chlorophenyl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclohexylmethanone?

The IUPAC name of [2-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(4-chlorophenyl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclohexylmethanone (CID 23735593) is [2-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(4-chlorophenyl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclohexylmethanone.

What is the SMILES notation for [2-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(4-chlorophenyl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclohexylmethanone?

The canonical SMILES for [2-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(4-chlorophenyl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclohexylmethanone is Cc1nn(C)c(Cl)c1C1C(C(=O)c2cccs2)C(c2ccc(Cl)cc2)C(C(=O)N2CCNCC2)N1C(=O)C1CCCCC1.

What is the InChIKey of [2-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(4-chlorophenyl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclohexylmethanone?

The InChIKey is BIJYOQCBHYBYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N5O3S/c1-19-24(30(34)37(2)36-19)27-26(29(40)23-9-6-18-43-23)25(20-10-12-22(33)13-11-20)28(32(42)38-16-14-35-15-17-38)39(27)31(41)21-7-4-3-5-8-21/h6,9-13,18,21,25-28,35H,3-5,7-8,14-17H2,1-2H3.

What are the key properties of [2-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(4-chlorophenyl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclohexylmethanone?

[2-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(4-chlorophenyl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclohexylmethanone has a molecular weight of 642.65 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(4-chlorophenyl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 23735593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).