2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide

C31H39ClN6O5 — CID 23855254

About 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide (PubChem CID 23855254) has the molecular formula C31H39ClN6O5 and a molecular weight of 611.14 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide
• PubChem CID: 23855254
• Molecular Formula: C31H39ClN6O5
• Molecular Weight: 611.14 g/mol
• Exact Mass: 610.27
• IUPAC Name: 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide
• SMILES: CCNC(=O)N1C(C(=O)N2CCNCC2)C(c2ccc(OC)cc2)C(C(=O)c2cc(C)oc2C)C1c1c(C)nn(C)c1Cl
• InChI: InChI=1S/C31H39ClN6O5/c1-7-34-31(41)38-26(23-18(3)35-36(5)29(23)32)25(28(39)22-16-17(2)43-19(22)4)24(20-8-10-21(42-6)11-9-20)27(38)30(40)37-14-12-33-13-15-37/h8-11,16,24-27,33H,7,12-15H2,1-6H3,(H,34,41)
• InChIKey: PDVUAIDXLAXMGF-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 121.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.14
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide?

The IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide (CID 23855254) is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide?

The canonical SMILES for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide is CCNC(=O)N1C(C(=O)N2CCNCC2)C(c2ccc(OC)cc2)C(C(=O)c2cc(C)oc2C)C1c1c(C)nn(C)c1Cl.

What is the InChIKey of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide?

The InChIKey is PDVUAIDXLAXMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN6O5/c1-7-34-31(41)38-26(23-18(3)35-36(5)29(23)32)25(28(39)22-16-17(2)43-19(22)4)24(20-8-10-21(42-6)11-9-20)27(38)30(40)37-14-12-33-13-15-37/h8-11,16,24-27,33H,7,12-15H2,1-6H3,(H,34,41).

What are the key properties of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide?

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide has a molecular weight of 611.14 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 23855254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).