sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate

C16H13N2NaO2 — CID 24844262

IUPACsodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate
SMILESO=C([O-])C1=NN(c2ccccc2)C(c2ccccc2)C1.[Na+]
InChIInChI=1S/C16H14N2O2.Na/c19-16(20)14-11-15(12-7-3-1-4-8-12)18(17-14)13-9-5-2-6-10-13;/h1-10,15H,11H2,(H,19,20);/q;+1/p-1
InChIKeyLFILQNOYXWPXFS-UHFFFAOYSA-M
MW288.28 g/mol
LogP-1.25
Rot. Bonds3

About sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate

sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 24844262) has the molecular formula C16H13N2NaO2 and a molecular weight of 288.28 g/mol. Its IUPAC name is sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Namesodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID24844262
Molecular FormulaC16H13N2NaO2
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Namesodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate
SMILESO=C([O-])C1=NN(c2ccccc2)C(c2ccccc2)C1.[Na+]
InChIInChI=1S/C16H14N2O2.Na/c19-16(20)14-11-15(12-7-3-1-4-8-12)18(17-14)13-9-5-2-6-10-13;/h1-10,15H,11H2,(H,19,20);/q;+1/p-1
InChIKeyLFILQNOYXWPXFS-UHFFFAOYSA-M
XLogP-1.25
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 5-1.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95656986
(3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657115
(3R)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657116
(3R)-N-methoxy-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide
CID 38013267
cyclopentyl (3R)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate
CID 95761896
(3S)-3-phenyl-2-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-5-carboxylic acid
CID 95657133
(3R)-2-(3-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657064
(3S)-N-ethoxy-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide
CID 36628252
2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 68692319
2-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 75357973
N-ethyl-N-(2-hydroxyethyl)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide
CID 78855099
(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112814329

Frequently Asked Questions

What is the IUPAC name of sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate (CID 24844262) is sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate is O=C([O-])C1=NN(c2ccccc2)C(c2ccccc2)C1.[Na+].
What is the InChIKey of sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is LFILQNOYXWPXFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14N2O2.Na/c19-16(20)14-11-15(12-7-3-1-4-8-12)18(17-14)13-9-5-2-6-10-13;/h1-10,15H,11H2,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate?
sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 288.28 g/mol, XLogP of -1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 24844262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).