N-[3-[3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C21H17ClFN3O3S2 — CID 119040917

About N-[3-[3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[3-[3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 119040917) has the molecular formula C21H17ClFN3O3S2 and a molecular weight of 477.97 g/mol. Its IUPAC name is N-[3-[3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
• PubChem CID: 119040917
• Molecular Formula: C21H17ClFN3O3S2
• Molecular Weight: 477.97 g/mol
• Exact Mass: 477.04
• IUPAC Name: N-[3-[3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3cccs3)C(c3ccc(F)c(Cl)c3)C2)c1
• InChI: InChI=1S/C21H17ClFN3O3S2/c1-31(28,29)25-15-5-2-4-13(10-15)18-12-19(14-7-8-17(23)16(22)11-14)26(24-18)21(27)20-6-3-9-30-20/h2-11,19,25H,12H2,1H3
• InChIKey: ZHIITZCJBCLVPN-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.97
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 119040917) is N-[3-[3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3cccs3)C(c3ccc(F)c(Cl)c3)C2)c1.

What is the InChIKey of N-[3-[3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

The InChIKey is ZHIITZCJBCLVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3S2/c1-31(28,29)25-15-5-2-4-13(10-15)18-12-19(14-7-8-17(23)16(22)11-14)26(24-18)21(27)20-6-3-9-30-20/h2-11,19,25H,12H2,1H3.

What are the key properties of N-[3-[3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

N-[3-[3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 477.97 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 119040917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).