4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate

C31H25FN3O4S2- — CID 139318955

IUPAC4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate
SMILESCCOC(=O)c1csc(-n2nc(-c3cccc(-c4ccccc4)c3)c(Cc3ccc(S(=O)[O-])cc3F)c2C2CC2)n1
InChIInChI=1S/C31H26FN3O4S2/c1-2-39-30(36)27-18-40-31(33-27)35-29(20-11-12-20)25(16-22-13-14-24(41(37)38)17-26(22)32)28(34-35)23-10-6-9-21(15-23)19-7-4-3-5-8-19/h3-10,13-15,17-18,20H,2,11-12,16H2,1H3,(H,37,38)/p-1
InChIKeyFGFLZKRZAGSWRU-UHFFFAOYSA-M
MW586.69 g/mol
LogP6.68
Rot. Bonds9

About 4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate

4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate (PubChem CID 139318955) has the molecular formula C31H25FN3O4S2- and a molecular weight of 586.69 g/mol. Its IUPAC name is 4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate.

Molecular Properties

Compound Name4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate
PubChem CID139318955
Molecular FormulaC31H25FN3O4S2-
Molecular Weight586.69 g/mol
Exact Mass586.13
IUPAC Name4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate
SMILESCCOC(=O)c1csc(-n2nc(-c3cccc(-c4ccccc4)c3)c(Cc3ccc(S(=O)[O-])cc3F)c2C2CC2)n1
InChIInChI=1S/C31H26FN3O4S2/c1-2-39-30(36)27-18-40-31(33-27)35-29(20-11-12-20)25(16-22-13-14-24(41(37)38)17-26(22)32)28(34-35)23-10-6-9-21(15-23)19-7-4-3-5-8-19/h3-10,13-15,17-18,20H,2,11-12,16H2,1H3,(H,37,38)/p-1
InChIKeyFGFLZKRZAGSWRU-UHFFFAOYSA-M
XLogP6.68
TPSA97.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate?
The IUPAC name of 4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate (CID 139318955) is 4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate.
What is the SMILES notation for 4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate?
The canonical SMILES for 4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate is CCOC(=O)c1csc(-n2nc(-c3cccc(-c4ccccc4)c3)c(Cc3ccc(S(=O)[O-])cc3F)c2C2CC2)n1.
What is the InChIKey of 4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate?
The InChIKey is FGFLZKRZAGSWRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H26FN3O4S2/c1-2-39-30(36)27-18-40-31(33-27)35-29(20-11-12-20)25(16-22-13-14-24(41(37)38)17-26(22)32)28(34-35)23-10-6-9-21(15-23)19-7-4-3-5-8-19/h3-10,13-15,17-18,20H,2,11-12,16H2,1H3,(H,37,38)/p-1.
What are the key properties of 4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate?
4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate has a molecular weight of 586.69 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate is sourced from PubChem (CID 139318955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).