sodium 3-phenyl-3,4-dihydropyrazole-2-carboxylate

C10H9N2NaO2 — CID 23690231

IUPACsodium 3-phenyl-3,4-dihydropyrazole-2-carboxylate
SMILESO=C([O-])N1N=CCC1c1ccccc1.[Na+]
InChIInChI=1S/C10H10N2O2.Na/c13-10(14)12-9(6-7-11-12)8-4-2-1-3-5-8;/h1-5,7,9H,6H2,(H,13,14);/q;+1/p-1
InChIKeyKFTLNIRJGYOQRK-UHFFFAOYSA-M
MW212.18 g/mol
LogP-2.23
Rot. Bonds1

About sodium 3-phenyl-3,4-dihydropyrazole-2-carboxylate

sodium 3-phenyl-3,4-dihydropyrazole-2-carboxylate (PubChem CID 23690231) has the molecular formula C10H9N2NaO2 and a molecular weight of 212.18 g/mol. Its IUPAC name is sodium 3-phenyl-3,4-dihydropyrazole-2-carboxylate.

Molecular Properties

Compound Namesodium 3-phenyl-3,4-dihydropyrazole-2-carboxylate
PubChem CID23690231
Molecular FormulaC10H9N2NaO2
Molecular Weight212.18 g/mol
Exact Mass212.06
IUPAC Namesodium 3-phenyl-3,4-dihydropyrazole-2-carboxylate
SMILESO=C([O-])N1N=CCC1c1ccccc1.[Na+]
InChIInChI=1S/C10H10N2O2.Na/c13-10(14)12-9(6-7-11-12)8-4-2-1-3-5-8;/h1-5,7,9H,6H2,(H,13,14);/q;+1/p-1
InChIKeyKFTLNIRJGYOQRK-UHFFFAOYSA-M
XLogP-2.23
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 5-2.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze sodium 3-phenyl-3,4-dihydropyrazole-2-carboxylate 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 3-phenyl-3,4-dihydropyrazole-2-carboxylate?
The IUPAC name of sodium 3-phenyl-3,4-dihydropyrazole-2-carboxylate (CID 23690231) is sodium 3-phenyl-3,4-dihydropyrazole-2-carboxylate.
What is the SMILES notation for sodium 3-phenyl-3,4-dihydropyrazole-2-carboxylate?
The canonical SMILES for sodium 3-phenyl-3,4-dihydropyrazole-2-carboxylate is O=C([O-])N1N=CCC1c1ccccc1.[Na+].
What is the InChIKey of sodium 3-phenyl-3,4-dihydropyrazole-2-carboxylate?
The InChIKey is KFTLNIRJGYOQRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N2O2.Na/c13-10(14)12-9(6-7-11-12)8-4-2-1-3-5-8;/h1-5,7,9H,6H2,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 3-phenyl-3,4-dihydropyrazole-2-carboxylate?
sodium 3-phenyl-3,4-dihydropyrazole-2-carboxylate has a molecular weight of 212.18 g/mol, XLogP of -2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-phenyl-3,4-dihydropyrazole-2-carboxylate is sourced from PubChem (CID 23690231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).