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

C14H13FN2O2 — CID 2113896

IUPAC(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)O
InChIInChI=1S/C14H13FN2O2/c1-9-13(7-8-14(18)19)10(2)17(16-9)12-5-3-11(15)4-6-12/h3-8H,1-2H3,(H,18,19)/b8-7+
InChIKeyJYIHHJNVZYKKEZ-BQYQJAHWSA-N
MW260.27 g/mol
LogP2.73
Rot. Bonds3

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

(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 2113896) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID2113896
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)O
InChIInChI=1S/C14H13FN2O2/c1-9-13(7-8-14(18)19)10(2)17(16-9)12-5-3-11(15)4-6-12/h3-8H,1-2H3,(H,18,19)/b8-7+
InChIKeyJYIHHJNVZYKKEZ-BQYQJAHWSA-N
XLogP2.73
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 ≤ 52.73
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

(2E)-3-(1-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 7130993
3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 612275
2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetic acid
CID 793026
1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 1491355
(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanol
CID 2526674
1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 4270263
1-(2-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 5150884
3-methyl-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 11821669
2-(1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 16771504
(E)-N-tert-butyl-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 8005296
5-Methyl-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 71184135
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
CID 2398012

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 2113896) is (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is JYIHHJNVZYKKEZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H13FN2O2/c1-9-13(7-8-14(18)19)10(2)17(16-9)12-5-3-11(15)4-6-12/h3-8H,1-2H3,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 260.27 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 2113896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).