4-[[5-(cyclopropylmethyl)-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]-2-fluorobenzenesulfinic acid

C33H30FN3O4S2 — CID 139319059

About 4-[[5-(cyclopropylmethyl)-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]-2-fluorobenzenesulfinic acid

4-[[5-(cyclopropylmethyl)-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]-2-fluorobenzenesulfinic acid (PubChem CID 139319059) has the molecular formula C33H30FN3O4S2 and a molecular weight of 615.75 g/mol. Its IUPAC name is 4-[[5-(cyclopropylmethyl)-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]-2-fluorobenzenesulfinic acid.

Molecular Properties

• Compound Name: 4-[[5-(cyclopropylmethyl)-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]-2-fluorobenzenesulfinic acid
• PubChem CID: 139319059
• Molecular Formula: C33H30FN3O4S2
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.17
• IUPAC Name: 4-[[5-(cyclopropylmethyl)-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]-2-fluorobenzenesulfinic acid
• SMILES: CCOC(=O)c1csc(-n2nc(-c3cccc(-c4ccc(C)cc4)c3)c(Cc3ccc(S(=O)O)c(F)c3)c2CC2CC2)n1
• InChI: InChI=1S/C33H30FN3O4S2/c1-3-41-32(38)28-19-42-33(35-28)37-29(17-21-9-10-21)26(15-22-11-14-30(43(39)40)27(34)16-22)31(36-37)25-6-4-5-24(18-25)23-12-7-20(2)8-13-23/h4-8,11-14,16,18-19,21H,3,9-10,15,17H2,1-2H3,(H,39,40)
• InChIKey: ZMWKJTLJRARBCV-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 94.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.75
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(cyclopropylmethyl)-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]-2-fluorobenzenesulfinic acid?

The IUPAC name of 4-[[5-(cyclopropylmethyl)-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]-2-fluorobenzenesulfinic acid (CID 139319059) is 4-[[5-(cyclopropylmethyl)-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]-2-fluorobenzenesulfinic acid.

What is the SMILES notation for 4-[[5-(cyclopropylmethyl)-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]-2-fluorobenzenesulfinic acid?

The canonical SMILES for 4-[[5-(cyclopropylmethyl)-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]-2-fluorobenzenesulfinic acid is CCOC(=O)c1csc(-n2nc(-c3cccc(-c4ccc(C)cc4)c3)c(Cc3ccc(S(=O)O)c(F)c3)c2CC2CC2)n1.

What is the InChIKey of 4-[[5-(cyclopropylmethyl)-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]-2-fluorobenzenesulfinic acid?

The InChIKey is ZMWKJTLJRARBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O4S2/c1-3-41-32(38)28-19-42-33(35-28)37-29(17-21-9-10-21)26(15-22-11-14-30(43(39)40)27(34)16-22)31(36-37)25-6-4-5-24(18-25)23-12-7-20(2)8-13-23/h4-8,11-14,16,18-19,21H,3,9-10,15,17H2,1-2H3,(H,39,40).

What are the key properties of 4-[[5-(cyclopropylmethyl)-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]-2-fluorobenzenesulfinic acid?

4-[[5-(cyclopropylmethyl)-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]-2-fluorobenzenesulfinic acid has a molecular weight of 615.75 g/mol, XLogP of 7.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(cyclopropylmethyl)-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]-2-fluorobenzenesulfinic acid is sourced from PubChem (CID 139319059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).