[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl] pyridine-4-sulfonate

C27H26Cl2N6O5S — CID 87205704

About [3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl] pyridine-4-sulfonate

[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl] pyridine-4-sulfonate (PubChem CID 87205704) has the molecular formula C27H26Cl2N6O5S and a molecular weight of 617.52 g/mol. Its IUPAC name is [3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl] pyridine-4-sulfonate.

Molecular Properties

• Compound Name: [3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl] pyridine-4-sulfonate
• PubChem CID: 87205704
• Molecular Formula: C27H26Cl2N6O5S
• Molecular Weight: 617.52 g/mol
• Exact Mass: 616.11
• IUPAC Name: [3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl] pyridine-4-sulfonate
• SMILES: Cc1cc(Cl)cc(C(=O)NC(C)C2CC2)c1NC(=O)C1CC(OS(=O)(=O)c2ccncc2)=NN1c1ncccc1Cl
• InChI: InChI=1S/C27H26Cl2N6O5S/c1-15-12-18(28)13-20(26(36)32-16(2)17-5-6-17)24(15)33-27(37)22-14-23(34-35(22)25-21(29)4-3-9-31-25)40-41(38,39)19-7-10-30-11-8-19/h3-4,7-13,16-17,22H,5-6,14H2,1-2H3,(H,32,36)(H,33,37)
• InChIKey: OHSOMTGDCPOCCX-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 142.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.52
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl] pyridine-4-sulfonate?

The IUPAC name of [3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl] pyridine-4-sulfonate (CID 87205704) is [3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl] pyridine-4-sulfonate.

What is the SMILES notation for [3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl] pyridine-4-sulfonate?

The canonical SMILES for [3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl] pyridine-4-sulfonate is Cc1cc(Cl)cc(C(=O)NC(C)C2CC2)c1NC(=O)C1CC(OS(=O)(=O)c2ccncc2)=NN1c1ncccc1Cl.

What is the InChIKey of [3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl] pyridine-4-sulfonate?

The InChIKey is OHSOMTGDCPOCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N6O5S/c1-15-12-18(28)13-20(26(36)32-16(2)17-5-6-17)24(15)33-27(37)22-14-23(34-35(22)25-21(29)4-3-9-31-25)40-41(38,39)19-7-10-30-11-8-19/h3-4,7-13,16-17,22H,5-6,14H2,1-2H3,(H,32,36)(H,33,37).

What are the key properties of [3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl] pyridine-4-sulfonate?

[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl] pyridine-4-sulfonate has a molecular weight of 617.52 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl] pyridine-4-sulfonate is sourced from PubChem (CID 87205704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).