1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide

C27H31N5OS — CID 22581091

About 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide

1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 22581091) has the molecular formula C27H31N5OS and a molecular weight of 473.65 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• PubChem CID: 22581091
• Molecular Formula: C27H31N5OS
• Molecular Weight: 473.65 g/mol
• Exact Mass: 473.22
• IUPAC Name: 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c(N2CCC(C(=O)NCc3cccs3)CC2)c1-n1c(C)ccc1C
• InChI: InChI=1S/C27H31N5OS/c1-19-11-12-20(2)31(19)25-21(3)29-32(23-8-5-4-6-9-23)27(25)30-15-13-22(14-16-30)26(33)28-18-24-10-7-17-34-24/h4-12,17,22H,13-16,18H2,1-3H3,(H,28,33)
• InChIKey: JKJJOLCDSZJFQR-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.65
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?

The IUPAC name of 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide (CID 22581091) is 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide is Cc1nn(-c2ccccc2)c(N2CCC(C(=O)NCc3cccs3)CC2)c1-n1c(C)ccc1C.

What is the InChIKey of 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?

The InChIKey is JKJJOLCDSZJFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5OS/c1-19-11-12-20(2)31(19)25-21(3)29-32(23-8-5-4-6-9-23)27(25)30-15-13-22(14-16-30)26(33)28-18-24-10-7-17-34-24/h4-12,17,22H,13-16,18H2,1-3H3,(H,28,33).

What are the key properties of 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?

1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 473.65 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 22581091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).