4-[5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid

C20H16N2O6 — CID 71820914

IUPAC4-[5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1N=C(c2ccc3c(c2)OCO3)CC1c1ccccc1O
InChIInChI=1S/C20H16N2O6/c23-16-4-2-1-3-13(16)15-10-14(21-22(15)19(24)7-8-20(25)26)12-5-6-17-18(9-12)28-11-27-17/h1-9,15,23H,10-11H2,(H,25,26)
InChIKeyMMOSKVLYNGLARL-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.44
Rot. Bonds4

About 4-[5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid

4-[5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid (PubChem CID 71820914) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is 4-[5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
PubChem CID71820914
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name4-[5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1N=C(c2ccc3c(c2)OCO3)CC1c1ccccc1O
InChIInChI=1S/C20H16N2O6/c23-16-4-2-1-3-13(16)15-10-14(21-22(15)19(24)7-8-20(25)26)12-5-6-17-18(9-12)28-11-27-17/h1-9,15,23H,10-11H2,(H,25,26)
InChIKeyMMOSKVLYNGLARL-UHFFFAOYSA-N
XLogP2.44
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 96563679
4-[3-(2-hydroxyphenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 71820984
4-[5-(1,3-benzodioxol-5-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47093538
1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one
CID 95789545
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96541933
1-[5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71852133
(Z)-4-[(3R)-3'-(1,3-benzodioxol-5-yl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobut-2-enoic acid
CID 98347646
(Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 98162708
1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 45133655
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 52764217
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42588861
1-[(3S)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172755

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid (CID 71820914) is 4-[5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)N1N=C(c2ccc3c(c2)OCO3)CC1c1ccccc1O.
What is the InChIKey of 4-[5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
The InChIKey is MMOSKVLYNGLARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c23-16-4-2-1-3-13(16)15-10-14(21-22(15)19(24)7-8-20(25)26)12-5-6-17-18(9-12)28-11-27-17/h1-9,15,23H,10-11H2,(H,25,26).
What are the key properties of 4-[5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
4-[5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid has a molecular weight of 380.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 71820914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).