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

C18H16N2O5 — CID 71820984

IUPAC4-[3-(2-hydroxyphenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
SMILESCc1ccc(C2=NN(C(=O)C=CC(=O)O)C(c3ccccc3O)C2)o1
InChIInChI=1S/C18H16N2O5/c1-11-6-7-16(25-11)13-10-14(12-4-2-3-5-15(12)21)20(19-13)17(22)8-9-18(23)24/h2-9,14,21H,10H2,1H3,(H,23,24)
InChIKeyZKIUPPXJHIVVPF-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.61
Rot. Bonds4

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

4-[3-(2-hydroxyphenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid (PubChem CID 71820984) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-[3-(2-hydroxyphenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[3-(2-hydroxyphenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
PubChem CID71820984
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name4-[3-(2-hydroxyphenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
SMILESCc1ccc(C2=NN(C(=O)C=CC(=O)O)C(c3ccccc3O)C2)o1
InChIInChI=1S/C18H16N2O5/c1-11-6-7-16(25-11)13-10-14(12-4-2-3-5-15(12)21)20(19-13)17(22)8-9-18(23)24/h2-9,14,21H,10H2,1H3,(H,23,24)
InChIKeyZKIUPPXJHIVVPF-UHFFFAOYSA-N
XLogP2.61
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 71820914
1-[(3S)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172755
(Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 98162708
1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7220051
4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 936646
1-[(3S)-3-(3-fluorophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7088905
4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97286795
1-[(3R)-5-(5-methylfuran-2-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 973161
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97182955
1-[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7172762
2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3812377

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxyphenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[3-(2-hydroxyphenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid (CID 71820984) is 4-[3-(2-hydroxyphenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[3-(2-hydroxyphenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[3-(2-hydroxyphenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid is Cc1ccc(C2=NN(C(=O)C=CC(=O)O)C(c3ccccc3O)C2)o1.
What is the InChIKey of 4-[3-(2-hydroxyphenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
The InChIKey is ZKIUPPXJHIVVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-11-6-7-16(25-11)13-10-14(12-4-2-3-5-15(12)21)20(19-13)17(22)8-9-18(23)24/h2-9,14,21H,10H2,1H3,(H,23,24).
What are the key properties of 4-[3-(2-hydroxyphenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
4-[3-(2-hydroxyphenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid has a molecular weight of 340.34 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxyphenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 71820984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).