(Z)-2-fluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid

C13H11FN2O2 — CID 81470345

IUPAC(Z)-2-fluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid
SMILESC/C(=C(/F)C(=O)O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H11FN2O2/c1-9(12(14)13(17)18)10-7-15-16(8-10)11-5-3-2-4-6-11/h2-8H,1H3,(H,17,18)/b12-9-
InChIKeyGHGMSVYUNVNYDL-XFXZXTDPSA-N
MW246.24 g/mol
LogP2.66
Rot. Bonds3

About (Z)-2-fluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid

(Z)-2-fluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid (PubChem CID 81470345) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is (Z)-2-fluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-fluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid
PubChem CID81470345
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name(Z)-2-fluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid
SMILESC/C(=C(/F)C(=O)O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H11FN2O2/c1-9(12(14)13(17)18)10-7-15-16(8-10)11-5-3-2-4-6-11/h2-8H,1H3,(H,17,18)/b12-9-
InChIKeyGHGMSVYUNVNYDL-XFXZXTDPSA-N
XLogP2.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-phenylpyrazol-4-yl)but-2-enoic acid
CID 54092453
1-phenylpyrazole-4-carbonyl iodide
CID 130257311
2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid
CID 79728820
N,N-dimethyl-1-phenylpyrazole-4-carboxamide
CID 22103774
2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 14590777
1-(1-phenylpyrazol-4-yl)butan-1-one
CID 43161927
2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 43144160
2-oxopropyl 1-phenylpyrazole-4-carboxylate
CID 55425880
4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
CID 43322472
2,2,3,3-tetrafluoro-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 114032783
1-phenyl-N-(1-phenylpyrazol-4-yl)pyrazole-4-carboxamide
CID 171981866
1-(1-phenylpyrazol-4-yl)heptan-1-one
CID 114752131

Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid?
The IUPAC name of (Z)-2-fluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid (CID 81470345) is (Z)-2-fluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-fluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid?
The canonical SMILES for (Z)-2-fluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid is C/C(=C(/F)C(=O)O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of (Z)-2-fluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid?
The InChIKey is GHGMSVYUNVNYDL-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H11FN2O2/c1-9(12(14)13(17)18)10-7-15-16(8-10)11-5-3-2-4-6-11/h2-8H,1H3,(H,17,18)/b12-9-.
What are the key properties of (Z)-2-fluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid?
(Z)-2-fluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid has a molecular weight of 246.24 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid is sourced from PubChem (CID 81470345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).