sodium 2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetate

C17H11ClFN2NaO2 — CID 23674741

IUPACsodium 2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetate
SMILESO=C([O-])Cc1nn(-c2ccc(F)cc2)cc1-c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C17H12ClFN2O2.Na/c18-12-3-1-11(2-4-12)15-10-21(20-16(15)9-17(22)23)14-7-5-13(19)6-8-14;/h1-8,10H,9H2,(H,22,23);/q;+1/p-1
InChIKeyIYJCSNRIDBJVRP-UHFFFAOYSA-M
MW352.73 g/mol
LogP-0.37
Rot. Bonds4

About sodium 2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetate

sodium 2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetate (PubChem CID 23674741) has the molecular formula C17H11ClFN2NaO2 and a molecular weight of 352.73 g/mol. Its IUPAC name is sodium 2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetate.

Molecular Properties

Compound Namesodium 2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetate
PubChem CID23674741
Molecular FormulaC17H11ClFN2NaO2
Molecular Weight352.73 g/mol
Exact Mass352.04
IUPAC Namesodium 2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetate
SMILESO=C([O-])Cc1nn(-c2ccc(F)cc2)cc1-c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C17H12ClFN2O2.Na/c18-12-3-1-11(2-4-12)15-10-21(20-16(15)9-17(22)23)14-7-5-13(19)6-8-14;/h1-8,10H,9H2,(H,22,23);/q;+1/p-1
InChIKeyIYJCSNRIDBJVRP-UHFFFAOYSA-M
XLogP-0.37
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.73
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze sodium 2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetate 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 sodium 2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetate?
The IUPAC name of sodium 2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetate (CID 23674741) is sodium 2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetate.
What is the SMILES notation for sodium 2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetate?
The canonical SMILES for sodium 2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetate is O=C([O-])Cc1nn(-c2ccc(F)cc2)cc1-c1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium 2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetate?
The InChIKey is IYJCSNRIDBJVRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12ClFN2O2.Na/c18-12-3-1-11(2-4-12)15-10-21(20-16(15)9-17(22)23)14-7-5-13(19)6-8-14;/h1-8,10H,9H2,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetate?
sodium 2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetate has a molecular weight of 352.73 g/mol, XLogP of -0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetate is sourced from PubChem (CID 23674741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).