2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid

C9H11FN2O2 — CID 79726145

IUPAC2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid
SMILESCc1nn(C)c(C)c1C=C(F)C(=O)O
InChIInChI=1S/C9H11FN2O2/c1-5-7(4-8(10)9(13)14)6(2)12(3)11-5/h4H,1-3H3,(H,13,14)
InChIKeyMRURRHZIYKNYND-UHFFFAOYSA-N
MW198.20 g/mol
LogP1.43
Rot. Bonds2

About 2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid

2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 79726145) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is 2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid
PubChem CID79726145
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Name2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid
SMILESCc1nn(C)c(C)c1C=C(F)C(=O)O
InChIInChI=1S/C9H11FN2O2/c1-5-7(4-8(10)9(13)14)6(2)12(3)11-5/h4H,1-3H3,(H,13,14)
InChIKeyMRURRHZIYKNYND-UHFFFAOYSA-N
XLogP1.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.43
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

ethyl 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 104503671
(Z)-1-phenyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 92966364
2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
CID 43354360
(2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 78972942
3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43170625
(E)-1-piperidin-1-yl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 31462086
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 106671386
4-methyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76951678
(Z)-2-fluoro-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid
CID 169087970
(E)-2-fluoro-3-(2-methylpyrazol-3-yl)prop-2-enoic acid
CID 114553845
1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 77104749
N-(1,3-dihydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77064785

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of 2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid (CID 79726145) is 2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for 2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for 2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid is Cc1nn(C)c(C)c1C=C(F)C(=O)O.
What is the InChIKey of 2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is MRURRHZIYKNYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2/c1-5-7(4-8(10)9(13)14)6(2)12(3)11-5/h4H,1-3H3,(H,13,14).
What are the key properties of 2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid?
2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 198.20 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 79726145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).