pyridin-3-yl 3-[[2-bromo-4-chloro-6-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate

C25H21BrCl2N6O5S — CID 87205717

About pyridin-3-yl 3-[[2-bromo-4-chloro-6-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate

pyridin-3-yl 3-[[2-bromo-4-chloro-6-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate (PubChem CID 87205717) has the molecular formula C25H21BrCl2N6O5S and a molecular weight of 668.36 g/mol. Its IUPAC name is pyridin-3-yl 3-[[2-bromo-4-chloro-6-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate.

Molecular Properties

• Compound Name: pyridin-3-yl 3-[[2-bromo-4-chloro-6-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate
• PubChem CID: 87205717
• Molecular Formula: C25H21BrCl2N6O5S
• Molecular Weight: 668.36 g/mol
• Exact Mass: 665.99
• IUPAC Name: pyridin-3-yl 3-[[2-bromo-4-chloro-6-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate
• SMILES: CN(C(=O)c1cc(Cl)cc(Br)c1NC(=O)C1CC(S(=O)(=O)Oc2cccnc2)=NN1c1ncccc1Cl)C1CC1
• InChI: InChI=1S/C25H21BrCl2N6O5S/c1-33(15-6-7-15)25(36)17-10-14(27)11-18(26)22(17)31-24(35)20-12-21(32-34(20)23-19(28)5-3-9-30-23)40(37,38)39-16-4-2-8-29-13-16/h2-5,8-11,13,15,20H,6-7,12H2,1H3,(H,31,35)
• InChIKey: WBLPHFSNNKXXPP-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 134.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.36
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
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 pyridin-3-yl 3-[[2-bromo-4-chloro-6-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate?

The IUPAC name of pyridin-3-yl 3-[[2-bromo-4-chloro-6-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate (CID 87205717) is pyridin-3-yl 3-[[2-bromo-4-chloro-6-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate.

What is the SMILES notation for pyridin-3-yl 3-[[2-bromo-4-chloro-6-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate?

The canonical SMILES for pyridin-3-yl 3-[[2-bromo-4-chloro-6-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate is CN(C(=O)c1cc(Cl)cc(Br)c1NC(=O)C1CC(S(=O)(=O)Oc2cccnc2)=NN1c1ncccc1Cl)C1CC1.

What is the InChIKey of pyridin-3-yl 3-[[2-bromo-4-chloro-6-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate?

The InChIKey is WBLPHFSNNKXXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrCl2N6O5S/c1-33(15-6-7-15)25(36)17-10-14(27)11-18(26)22(17)31-24(35)20-12-21(32-34(20)23-19(28)5-3-9-30-23)40(37,38)39-16-4-2-8-29-13-16/h2-5,8-11,13,15,20H,6-7,12H2,1H3,(H,31,35).

What are the key properties of pyridin-3-yl 3-[[2-bromo-4-chloro-6-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate?

pyridin-3-yl 3-[[2-bromo-4-chloro-6-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate has a molecular weight of 668.36 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-3-yl 3-[[2-bromo-4-chloro-6-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate is sourced from PubChem (CID 87205717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).