3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide

C24H27N7O2S — CID 11847024

About 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide

3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide (PubChem CID 11847024) has the molecular formula C24H27N7O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide
• PubChem CID: 11847024
• Molecular Formula: C24H27N7O2S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.19
• IUPAC Name: 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(C(=O)NCc5cccn5C)sc34)cc2)CC1
• InChI: InChI=1S/C24H27N7O2S/c1-29-10-12-31(13-11-29)17-7-5-16(6-8-17)23(32)26-22-21-19(27-28-22)14-20(34-21)24(33)25-15-18-4-3-9-30(18)2/h3-9,14H,10-13,15H2,1-2H3,(H,25,33)(H2,26,27,28,32)
• InChIKey: HTHLCPGRDQFAEY-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 98.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide?

The IUPAC name of 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide (CID 11847024) is 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide.

What is the SMILES notation for 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide?

The canonical SMILES for 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(C(=O)NCc5cccn5C)sc34)cc2)CC1.

What is the InChIKey of 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide?

The InChIKey is HTHLCPGRDQFAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2S/c1-29-10-12-31(13-11-29)17-7-5-16(6-8-17)23(32)26-22-21-19(27-28-22)14-20(34-21)24(33)25-15-18-4-3-9-30(18)2/h3-9,14H,10-13,15H2,1-2H3,(H,25,33)(H2,26,27,28,32).

What are the key properties of 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide?

3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide is sourced from PubChem (CID 11847024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).