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

C17H16N2O5 — CID 97286795

IUPAC4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccco2)C[C@H]1c1ccccc1O
InChIInChI=1S/C17H16N2O5/c20-14-5-2-1-4-11(14)13-10-12(15-6-3-9-24-15)18-19(13)16(21)7-8-17(22)23/h1-6,9,13,20H,7-8,10H2,(H,22,23)/t13-/m0/s1
InChIKeyKVEYKSGPUKGLHF-ZDUSSCGKSA-N
MW328.32 g/mol
LogP2.53
Rot. Bonds5

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

4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 97286795) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID97286795
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccco2)C[C@H]1c1ccccc1O
InChIInChI=1S/C17H16N2O5/c20-14-5-2-1-4-11(14)13-10-12(15-6-3-9-24-15)18-19(13)16(21)7-8-17(22)23/h1-6,9,13,20H,7-8,10H2,(H,22,23)/t13-/m0/s1
InChIKeyKVEYKSGPUKGLHF-ZDUSSCGKSA-N
XLogP2.53
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.53
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

4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153482
4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47087843
4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97426901
4-[(3R)-5-(furan-2-yl)-3-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 100660669
4-[3-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 75510829
4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153494
4-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 96563642
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78468948
1-[(3R)-5-(furan-2-yl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
CID 97097838
5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 119038830
4-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136845418
5-[5-(furan-2-yl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 119040927

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 97286795) is 4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C(c2ccco2)C[C@H]1c1ccccc1O.
What is the InChIKey of 4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is KVEYKSGPUKGLHF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16N2O5/c20-14-5-2-1-4-11(14)13-10-12(15-6-3-9-24-15)18-19(13)16(21)7-8-17(22)23/h1-6,9,13,20H,7-8,10H2,(H,22,23)/t13-/m0/s1.
What are the key properties of 4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 328.32 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 97286795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).