5-[[4,5-dichloro-2-(3-methoxypropyl)phenyl]carbamoylamino]-4-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-3-carboxamide

C28H34Cl2N6O3 — CID 74767281

About 5-[[4,5-dichloro-2-(3-methoxypropyl)phenyl]carbamoylamino]-4-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-3-carboxamide

5-[[4,5-dichloro-2-(3-methoxypropyl)phenyl]carbamoylamino]-4-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-3-carboxamide (PubChem CID 74767281) has the molecular formula C28H34Cl2N6O3 and a molecular weight of 573.53 g/mol. Its IUPAC name is 5-[[4,5-dichloro-2-(3-methoxypropyl)phenyl]carbamoylamino]-4-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[4,5-dichloro-2-(3-methoxypropyl)phenyl]carbamoylamino]-4-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-3-carboxamide
• PubChem CID: 74767281
• Molecular Formula: C28H34Cl2N6O3
• Molecular Weight: 573.53 g/mol
• Exact Mass: 572.21
• IUPAC Name: 5-[[4,5-dichloro-2-(3-methoxypropyl)phenyl]carbamoylamino]-4-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-3-carboxamide
• SMILES: COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(C(=O)NC2CCN(C)CC2)nn1-c1ccccc1
• InChI: InChI=1S/C28H34Cl2N6O3/c1-18-25(27(37)31-20-11-13-35(2)14-12-20)34-36(21-9-5-4-6-10-21)26(18)33-28(38)32-24-17-23(30)22(29)16-19(24)8-7-15-39-3/h4-6,9-10,16-17,20H,7-8,11-15H2,1-3H3,(H,31,37)(H2,32,33,38)
• InChIKey: QSNCGNFVGVYCOV-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 100.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.53
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4,5-dichloro-2-(3-methoxypropyl)phenyl]carbamoylamino]-4-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-3-carboxamide?

The IUPAC name of 5-[[4,5-dichloro-2-(3-methoxypropyl)phenyl]carbamoylamino]-4-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-3-carboxamide (CID 74767281) is 5-[[4,5-dichloro-2-(3-methoxypropyl)phenyl]carbamoylamino]-4-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-3-carboxamide.

What is the SMILES notation for 5-[[4,5-dichloro-2-(3-methoxypropyl)phenyl]carbamoylamino]-4-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-3-carboxamide?

The canonical SMILES for 5-[[4,5-dichloro-2-(3-methoxypropyl)phenyl]carbamoylamino]-4-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-3-carboxamide is COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(C(=O)NC2CCN(C)CC2)nn1-c1ccccc1.

What is the InChIKey of 5-[[4,5-dichloro-2-(3-methoxypropyl)phenyl]carbamoylamino]-4-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-3-carboxamide?

The InChIKey is QSNCGNFVGVYCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N6O3/c1-18-25(27(37)31-20-11-13-35(2)14-12-20)34-36(21-9-5-4-6-10-21)26(18)33-28(38)32-24-17-23(30)22(29)16-19(24)8-7-15-39-3/h4-6,9-10,16-17,20H,7-8,11-15H2,1-3H3,(H,31,37)(H2,32,33,38).

What are the key properties of 5-[[4,5-dichloro-2-(3-methoxypropyl)phenyl]carbamoylamino]-4-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-3-carboxamide?

5-[[4,5-dichloro-2-(3-methoxypropyl)phenyl]carbamoylamino]-4-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 573.53 g/mol, XLogP of 5.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4,5-dichloro-2-(3-methoxypropyl)phenyl]carbamoylamino]-4-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 74767281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).