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

C19H18N2O3 — CID 846205

IUPAC4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C19H18N2O3/c22-18(11-12-19(23)24)21-17(15-9-5-2-6-10-15)13-16(20-21)14-7-3-1-4-8-14/h1-10,17H,11-13H2,(H,23,24)/t17-/m1/s1
InChIKeyKFXVPUDBCLRSOA-QGZVFWFLSA-N
MW322.36 g/mol
LogP3.23
Rot. Bonds5

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

4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 846205) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID846205
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C19H18N2O3/c22-18(11-12-19(23)24)21-17(15-9-5-2-6-10-15)13-16(20-21)14-7-3-1-4-8-14/h1-10,17H,11-13H2,(H,23,24)/t17-/m1/s1
InChIKeyKFXVPUDBCLRSOA-QGZVFWFLSA-N
XLogP3.23
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 96543050
4-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97081430
4-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 874250
4-[(3S)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145849
4-[5-(1,3-benzodioxol-5-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47093538
5-[(3R)-5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 124890623
5-[(3R)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7158129
4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949035
4-[3-(4-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3129487

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 846205) is 4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1.
What is the InChIKey of 4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is KFXVPUDBCLRSOA-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-18(11-12-19(23)24)21-17(15-9-5-2-6-10-15)13-16(20-21)14-7-3-1-4-8-14/h1-10,17H,11-13H2,(H,23,24)/t17-/m1/s1.
What are the key properties of 4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 322.36 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 846205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).