1-methyl-3-[(3S)-1-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]piperidin-3-yl]pyrazole-4-carboxamide

C20H25N5OS — CID 129325316

About 1-methyl-3-[(3S)-1-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]piperidin-3-yl]pyrazole-4-carboxamide

1-methyl-3-[(3S)-1-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]piperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 129325316) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-methyl-3-[(3S)-1-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]piperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-3-[(3S)-1-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]piperidin-3-yl]pyrazole-4-carboxamide
• PubChem CID: 129325316
• Molecular Formula: C20H25N5OS
• Molecular Weight: 383.52 g/mol
• Exact Mass: 383.18
• IUPAC Name: 1-methyl-3-[(3S)-1-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]piperidin-3-yl]pyrazole-4-carboxamide
• SMILES: Cn1cc(C(N)=O)c([C@H]2CCCN(Cc3cccn3Cc3cccs3)C2)n1
• InChI: InChI=1S/C20H25N5OS/c1-23-14-18(20(21)26)19(22-23)15-5-2-8-24(11-15)12-16-6-3-9-25(16)13-17-7-4-10-27-17/h3-4,6-7,9-10,14-15H,2,5,8,11-13H2,1H3,(H2,21,26)/t15-/m0/s1
• InChIKey: YCQQMTJWBXOGAP-HNNXBMFYSA-N
• XLogP: 2.81
• TPSA: 69.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.52
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3S)-1-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]piperidin-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-methyl-3-[(3S)-1-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]piperidin-3-yl]pyrazole-4-carboxamide (CID 129325316) is 1-methyl-3-[(3S)-1-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]piperidin-3-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-methyl-3-[(3S)-1-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]piperidin-3-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-methyl-3-[(3S)-1-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]piperidin-3-yl]pyrazole-4-carboxamide is Cn1cc(C(N)=O)c([C@H]2CCCN(Cc3cccn3Cc3cccs3)C2)n1.

What is the InChIKey of 1-methyl-3-[(3S)-1-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]piperidin-3-yl]pyrazole-4-carboxamide?

The InChIKey is YCQQMTJWBXOGAP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-23-14-18(20(21)26)19(22-23)15-5-2-8-24(11-15)12-16-6-3-9-25(16)13-17-7-4-10-27-17/h3-4,6-7,9-10,14-15H,2,5,8,11-13H2,1H3,(H2,21,26)/t15-/m0/s1.

What are the key properties of 1-methyl-3-[(3S)-1-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]piperidin-3-yl]pyrazole-4-carboxamide?

1-methyl-3-[(3S)-1-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]piperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[(3S)-1-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]piperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 129325316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).