2-benzyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid

C17H16N2O2 — CID 14932647

IUPAC2-benzyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESO=C(O)C1=NN(Cc2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C17H16N2O2/c20-17(21)15-11-16(14-9-5-2-6-10-14)19(18-15)12-13-7-3-1-4-8-13/h1-10,16H,11-12H2,(H,20,21)
InChIKeyVCWINGHCOXNYJL-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.07
Rot. Bonds4

About 2-benzyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid

2-benzyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid (PubChem CID 14932647) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-benzyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
PubChem CID14932647
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-benzyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESO=C(O)C1=NN(Cc2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C17H16N2O2/c20-17(21)15-11-16(14-9-5-2-6-10-14)19(18-15)12-13-7-3-1-4-8-13/h1-10,16H,11-12H2,(H,20,21)
InChIKeyVCWINGHCOXNYJL-UHFFFAOYSA-N
XLogP3.07
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-phenyl-2-propyl-3,4-dihydropyrazole-5-carboxylic acid
CID 129411431
(3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 129410825
(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
[2-benzyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]methanamine
CID 82071990
(3R)-2-(3-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657064
(3S)-3-phenyl-2-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-5-carboxylic acid
CID 95657133
(3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657035
sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate
CID 24844262
7-phenyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 74549053
tert-butyl 1-benzyl-6-oxo-4-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 10904586

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of 2-benzyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid (CID 14932647) is 2-benzyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for 2-benzyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for 2-benzyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid is O=C(O)C1=NN(Cc2ccccc2)C(c2ccccc2)C1.
What is the InChIKey of 2-benzyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is VCWINGHCOXNYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c20-17(21)15-11-16(14-9-5-2-6-10-14)19(18-15)12-13-7-3-1-4-8-13/h1-10,16H,11-12H2,(H,20,21).
What are the key properties of 2-benzyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
2-benzyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 14932647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).