3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

C14H13FN2O2 — CID 69205598

IUPAC3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-c2ccc(F)cc2)c1C=CC(=O)O
InChIInChI=1S/C14H13FN2O2/c1-9-12(7-8-13(18)19)14(17(2)16-9)10-3-5-11(15)6-4-10/h3-8H,1-2H3,(H,18,19)
InChIKeyOAUNEUMECBJJAU-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.63
Rot. Bonds3

About 3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 69205598) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID69205598
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-c2ccc(F)cc2)c1C=CC(=O)O
InChIInChI=1S/C14H13FN2O2/c1-9-12(7-8-13(18)19)14(17(2)16-9)10-3-5-11(15)6-4-10/h3-8H,1-2H3,(H,18,19)
InChIKeyOAUNEUMECBJJAU-UHFFFAOYSA-N
XLogP2.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.63
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

1-Benzyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 2826762
(2E)-3-(1-benzyl-3-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 2565969
3-[1-benzyl-3-(4-ethylphenyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 6235451
3-{1-[(4-methylphenyl)methyl]-3-phenyl-1H-pyrazol-4-yl}prop-2-enoic acid
CID 6235469
(E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoic acid
CID 2473216
Fezolamine Fumarate
CID 6435397
(2E)-3-[1-benzyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]acrylic acid
CID 2463134
4-(4-Fluorophenyl)-1,3,5-trimethylpyrazole
CID 102184445
[3-methyl-5-phenyl-4-(prop-2-en-1-yl)-1H-pyrazol-1-yl]acetic acid
CID 665188
(Z)-3-[3-(4-fluorophenyl)-5-methylpyrazol-1-yl]-2-(methylamino)prop-2-enoic acid
CID 163660137
3-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]prop-2-enoic acid
CID 2113896
3-{5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-4-yl}prop-2-enoic acid
CID 2113068

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 69205598) is 3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(-c2ccc(F)cc2)c1C=CC(=O)O.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is OAUNEUMECBJJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2/c1-9-12(7-8-13(18)19)14(17(2)16-9)10-3-5-11(15)6-4-10/h3-8H,1-2H3,(H,18,19).
What are the key properties of 3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 260.27 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 69205598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).