4-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C18H17N3O4 — CID 96563642

IUPAC4-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2cccnc2)C[C@H]1c1ccccc1O
InChIInChI=1S/C18H17N3O4/c22-16-6-2-1-5-13(16)15-10-14(12-4-3-9-19-11-12)20-21(15)17(23)7-8-18(24)25/h1-6,9,11,15,22H,7-8,10H2,(H,24,25)/t15-/m0/s1
InChIKeyHEJNCGOKQQWAED-HNNXBMFYSA-N
MW339.35 g/mol
LogP2.33
Rot. Bonds5

About 4-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 96563642) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 4-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID96563642
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name4-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2cccnc2)C[C@H]1c1ccccc1O
InChIInChI=1S/C18H17N3O4/c22-16-6-2-1-5-13(16)15-10-14(12-4-3-9-19-11-12)20-21(15)17(23)7-8-18(24)25/h1-6,9,11,15,22H,7-8,10H2,(H,24,25)/t15-/m0/s1
InChIKeyHEJNCGOKQQWAED-HNNXBMFYSA-N
XLogP2.33
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 2975411
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
4-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136845418
4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97286795
4-oxo-4-[5-(4-pyridin-3-ylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949116
N-(3-benzoylphenyl)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
CID 59463211
(5-amino-1-phenylpyrazol-4-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 24965369
[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 59463250
3-(2-hydroxyphenyl)-N-(1-phenylcyclohexyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
CID 59463175
(2-bromo-2,3-dihydrothiophen-5-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 89256949
3-(2-hydroxyphenyl)-N-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
CID 71081189
3-(2-hydroxyphenyl)-N-[4-(phenoxymethyl)-1,3-thiazol-2-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
CID 59463289

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 96563642) is 4-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C(c2cccnc2)C[C@H]1c1ccccc1O.
What is the InChIKey of 4-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is HEJNCGOKQQWAED-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N3O4/c22-16-6-2-1-5-13(16)15-10-14(12-4-3-9-19-11-12)20-21(15)17(23)7-8-18(24)25/h1-6,9,11,15,22H,7-8,10H2,(H,24,25)/t15-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 339.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 96563642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).