(3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid

C16H13FN2O2 — CID 95657115

IUPAC(3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESO=C(O)C1=NN(c2ccc(F)cc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C16H13FN2O2/c17-12-6-8-13(9-7-12)19-15(10-14(18-19)16(20)21)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,20,21)/t15-/m0/s1
InChIKeyUXDQLYJLYPICLF-HNNXBMFYSA-N
MW284.29 g/mol
LogP3.22
Rot. Bonds3

About (3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid

(3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid (PubChem CID 95657115) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is (3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
PubChem CID95657115
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name(3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESO=C(O)C1=NN(c2ccc(F)cc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C16H13FN2O2/c17-12-6-8-13(9-7-12)19-15(10-14(18-19)16(20)21)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,20,21)/t15-/m0/s1
InChIKeyUXDQLYJLYPICLF-HNNXBMFYSA-N
XLogP3.22
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657116
(3R)-2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95656986
(3S)-3-phenyl-2-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-5-carboxylic acid
CID 95657133
N-[2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]formamide
CID 15580719
(3R)-2-(3-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657064
sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate
CID 24844262
(3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 129410825
4-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]benzoic acid
CID 46914885
cyclopentyl (3R)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate
CID 95761896
2-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 75357973
methyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 1214823
(3R)-N-methoxy-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide
CID 38013267

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of (3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid (CID 95657115) is (3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for (3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for (3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid is O=C(O)C1=NN(c2ccc(F)cc2)[C@H](c2ccccc2)C1.
What is the InChIKey of (3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is UXDQLYJLYPICLF-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c17-12-6-8-13(9-7-12)19-15(10-14(18-19)16(20)21)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,20,21)/t15-/m0/s1.
What are the key properties of (3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
(3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid has a molecular weight of 284.29 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 95657115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).