4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

C14H11FN2O4 — CID 69138084

IUPAC4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1cc(Cc2ccc(F)cc2)[nH]n1
InChIInChI=1S/C14H11FN2O4/c15-9-3-1-8(2-4-9)5-10-6-11(17-16-10)12(18)7-13(19)14(20)21/h1-4,6-7,18H,5H2,(H,16,17)(H,20,21)
InChIKeyCLZSAKIKQOJTBV-UHFFFAOYSA-N
MW290.25 g/mol
LogP1.69
Rot. Bonds5

About 4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 69138084) has the molecular formula C14H11FN2O4 and a molecular weight of 290.25 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID69138084
Molecular FormulaC14H11FN2O4
Molecular Weight290.25 g/mol
Exact Mass290.07
IUPAC Name4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1cc(Cc2ccc(F)cc2)[nH]n1
InChIInChI=1S/C14H11FN2O4/c15-9-3-1-8(2-4-9)5-10-6-11(17-16-10)12(18)7-13(19)14(20)21/h1-4,6-7,18H,5H2,(H,16,17)(H,20,21)
InChIKeyCLZSAKIKQOJTBV-UHFFFAOYSA-N
XLogP1.69
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 69138084) is 4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)C=C(O)c1cc(Cc2ccc(F)cc2)[nH]n1.
What is the InChIKey of 4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is CLZSAKIKQOJTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4/c15-9-3-1-8(2-4-9)5-10-6-11(17-16-10)12(18)7-13(19)14(20)21/h1-4,6-7,18H,5H2,(H,16,17)(H,20,21).
What are the key properties of 4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 290.25 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 69138084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).