1-methyl-N-[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenyl]pyrazole-4-carboxamide

C31H30N8O4S — CID 172616493

About 1-methyl-N-[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenyl]pyrazole-4-carboxamide

1-methyl-N-[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenyl]pyrazole-4-carboxamide (PubChem CID 172616493) has the molecular formula C31H30N8O4S and a molecular weight of 610.70 g/mol. Its IUPAC name is 1-methyl-N-[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenyl]pyrazole-4-carboxamide
• PubChem CID: 172616493
• Molecular Formula: C31H30N8O4S
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.21
• IUPAC Name: 1-methyl-N-[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenyl]pyrazole-4-carboxamide
• SMILES: Cn1cc(C(=O)Nc2ccc(C#Cc3cc(C(=O)NCCCc4cn[nH]c4)ccc3S(=O)(=O)Cc3ccn(C)n3)cc2)cn1
• InChI: InChI=1S/C31H30N8O4S/c1-38-15-13-28(37-38)21-44(42,43)29-12-9-25(30(40)32-14-3-4-23-17-33-34-18-23)16-24(29)8-5-22-6-10-27(11-7-22)36-31(41)26-19-35-39(2)20-26/h6-7,9-13,15-20H,3-4,14,21H2,1-2H3,(H,32,40)(H,33,34)(H,36,41)
• InChIKey: MPJFNASCWPSOKL-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 156.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.70
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenyl]pyrazole-4-carboxamide?

The IUPAC name of 1-methyl-N-[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenyl]pyrazole-4-carboxamide (CID 172616493) is 1-methyl-N-[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-methyl-N-[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-methyl-N-[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenyl]pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc(C#Cc3cc(C(=O)NCCCc4cn[nH]c4)ccc3S(=O)(=O)Cc3ccn(C)n3)cc2)cn1.

What is the InChIKey of 1-methyl-N-[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenyl]pyrazole-4-carboxamide?

The InChIKey is MPJFNASCWPSOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O4S/c1-38-15-13-28(37-38)21-44(42,43)29-12-9-25(30(40)32-14-3-4-23-17-33-34-18-23)16-24(29)8-5-22-6-10-27(11-7-22)36-31(41)26-19-35-39(2)20-26/h6-7,9-13,15-20H,3-4,14,21H2,1-2H3,(H,32,40)(H,33,34)(H,36,41).

What are the key properties of 1-methyl-N-[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenyl]pyrazole-4-carboxamide?

1-methyl-N-[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 610.70 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 172616493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).