4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C19H17FN2O3 — CID 96543050

IUPAC4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C19H17FN2O3/c20-15-8-4-7-14(11-15)17-12-16(13-5-2-1-3-6-13)21-22(17)18(23)9-10-19(24)25/h1-8,11,17H,9-10,12H2,(H,24,25)/t17-/m1/s1
InChIKeyUQMBFQNNUJZQPJ-QGZVFWFLSA-N
MW340.35 g/mol
LogP3.37
Rot. Bonds5

About 4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 96543050) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is 4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID96543050
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Name4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C19H17FN2O3/c20-15-8-4-7-14(11-15)17-12-16(13-5-2-1-3-6-13)21-22(17)18(23)9-10-19(24)25/h1-8,11,17H,9-10,12H2,(H,24,25)/t17-/m1/s1
InChIKeyUQMBFQNNUJZQPJ-QGZVFWFLSA-N
XLogP3.37
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
4-[(3R)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 935727
4-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3712844
1-[(3S)-3,5-bis(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97310245
5-[5-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 71906221
5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 97063808
4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949035
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
5-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2770145
4-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97081430
4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6969474
4-[5-(4-chlorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 170949200

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 96543050) is 4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cccc(F)c1.
What is the InChIKey of 4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is UQMBFQNNUJZQPJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17FN2O3/c20-15-8-4-7-14(11-15)17-12-16(13-5-2-1-3-6-13)21-22(17)18(23)9-10-19(24)25/h1-8,11,17H,9-10,12H2,(H,24,25)/t17-/m1/s1.
What are the key properties of 4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 340.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 96543050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).