4-[[3-(cyclopropylmethyl)-1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-5-(3-phenylphenyl)pyrazol-4-yl]methyl]-2-fluorobenzenesulfonamide

C30H27FN4O4S2 — CID 139318913

About 4-[[3-(cyclopropylmethyl)-1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-5-(3-phenylphenyl)pyrazol-4-yl]methyl]-2-fluorobenzenesulfonamide

4-[[3-(cyclopropylmethyl)-1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-5-(3-phenylphenyl)pyrazol-4-yl]methyl]-2-fluorobenzenesulfonamide (PubChem CID 139318913) has the molecular formula C30H27FN4O4S2 and a molecular weight of 590.70 g/mol. Its IUPAC name is 4-[[3-(cyclopropylmethyl)-1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-5-(3-phenylphenyl)pyrazol-4-yl]methyl]-2-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[3-(cyclopropylmethyl)-1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-5-(3-phenylphenyl)pyrazol-4-yl]methyl]-2-fluorobenzenesulfonamide
• PubChem CID: 139318913
• Molecular Formula: C30H27FN4O4S2
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.15
• IUPAC Name: 4-[[3-(cyclopropylmethyl)-1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-5-(3-phenylphenyl)pyrazol-4-yl]methyl]-2-fluorobenzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(Cc2c(CC3CC3)nn(-c3nc(C(O)O)cs3)c2-c2cccc(-c3ccccc3)c2)cc1F
• InChI: InChI=1S/C30H27FN4O4S2/c31-24-14-19(11-12-27(24)41(32,38)39)13-23-25(15-18-9-10-18)34-35(30-33-26(17-40-30)29(36)37)28(23)22-8-4-7-21(16-22)20-5-2-1-3-6-20/h1-8,11-12,14,16-18,29,36-37H,9-10,13,15H2,(H2,32,38,39)
• InChIKey: SCAIYKKGPWYROC-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 131.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyclopropylmethyl)-1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-5-(3-phenylphenyl)pyrazol-4-yl]methyl]-2-fluorobenzenesulfonamide?

The IUPAC name of 4-[[3-(cyclopropylmethyl)-1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-5-(3-phenylphenyl)pyrazol-4-yl]methyl]-2-fluorobenzenesulfonamide (CID 139318913) is 4-[[3-(cyclopropylmethyl)-1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-5-(3-phenylphenyl)pyrazol-4-yl]methyl]-2-fluorobenzenesulfonamide.

What is the SMILES notation for 4-[[3-(cyclopropylmethyl)-1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-5-(3-phenylphenyl)pyrazol-4-yl]methyl]-2-fluorobenzenesulfonamide?

The canonical SMILES for 4-[[3-(cyclopropylmethyl)-1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-5-(3-phenylphenyl)pyrazol-4-yl]methyl]-2-fluorobenzenesulfonamide is NS(=O)(=O)c1ccc(Cc2c(CC3CC3)nn(-c3nc(C(O)O)cs3)c2-c2cccc(-c3ccccc3)c2)cc1F.

What is the InChIKey of 4-[[3-(cyclopropylmethyl)-1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-5-(3-phenylphenyl)pyrazol-4-yl]methyl]-2-fluorobenzenesulfonamide?

The InChIKey is SCAIYKKGPWYROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O4S2/c31-24-14-19(11-12-27(24)41(32,38)39)13-23-25(15-18-9-10-18)34-35(30-33-26(17-40-30)29(36)37)28(23)22-8-4-7-21(16-22)20-5-2-1-3-6-20/h1-8,11-12,14,16-18,29,36-37H,9-10,13,15H2,(H2,32,38,39).

What are the key properties of 4-[[3-(cyclopropylmethyl)-1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-5-(3-phenylphenyl)pyrazol-4-yl]methyl]-2-fluorobenzenesulfonamide?

4-[[3-(cyclopropylmethyl)-1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-5-(3-phenylphenyl)pyrazol-4-yl]methyl]-2-fluorobenzenesulfonamide has a molecular weight of 590.70 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(cyclopropylmethyl)-1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-5-(3-phenylphenyl)pyrazol-4-yl]methyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 139318913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).