5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid

C21H22N2O4 — CID 124890746

IUPAC5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESCOc1cccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H22N2O4/c1-27-17-10-5-9-16(13-17)18-14-19(15-7-3-2-4-8-15)23(22-18)20(24)11-6-12-21(25)26/h2-5,7-10,13,19H,6,11-12,14H2,1H3,(H,25,26)/t19-/m1/s1
InChIKeyZUFCWYLRHYTKSF-LJQANCHMSA-N
MW366.42 g/mol
LogP3.63
Rot. Bonds7

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

5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (PubChem CID 124890746) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
PubChem CID124890746
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESCOc1cccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H22N2O4/c1-27-17-10-5-9-16(13-17)18-14-19(15-7-3-2-4-8-15)23(22-18)20(24)11-6-12-21(25)26/h2-5,7-10,13,19H,6,11-12,14H2,1H3,(H,25,26)/t19-/m1/s1
InChIKeyZUFCWYLRHYTKSF-LJQANCHMSA-N
XLogP3.63
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3R)-5-(3,5-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 97286812
5-[(3R)-5-(3-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 100655131
5-[5-(furan-2-yl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 119040927
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
5-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 40563833
4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 42588804
5-[(3R)-5-(3,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 97286822
4-[5-(4-chlorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 170949200
5-[5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 71912339
4-[(3S)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145849
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

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (CID 124890746) is 5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is COc1cccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of 5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The InChIKey is ZUFCWYLRHYTKSF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-27-17-10-5-9-16(13-17)18-14-19(15-7-3-2-4-8-15)23(22-18)20(24)11-6-12-21(25)26/h2-5,7-10,13,19H,6,11-12,14H2,1H3,(H,25,26)/t19-/m1/s1.
What are the key properties of 5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid has a molecular weight of 366.42 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 124890746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).