(E)-2-fluoro-3-(2-methylpyrazol-3-yl)prop-2-enoic acid

C7H7FN2O2 — CID 114553845

IUPAC(E)-2-fluoro-3-(2-methylpyrazol-3-yl)prop-2-enoic acid
SMILESCn1nccc1/C=C(/F)C(=O)O
InChIInChI=1S/C7H7FN2O2/c1-10-5(2-3-9-10)4-6(8)7(11)12/h2-4H,1H3,(H,11,12)/b6-4+
InChIKeyYONCQMIEQLNPSP-GQCTYLIASA-N
MW170.14 g/mol
LogP0.82
Rot. Bonds2

About (E)-2-fluoro-3-(2-methylpyrazol-3-yl)prop-2-enoic acid

(E)-2-fluoro-3-(2-methylpyrazol-3-yl)prop-2-enoic acid (PubChem CID 114553845) has the molecular formula C7H7FN2O2 and a molecular weight of 170.14 g/mol. Its IUPAC name is (E)-2-fluoro-3-(2-methylpyrazol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-fluoro-3-(2-methylpyrazol-3-yl)prop-2-enoic acid
PubChem CID114553845
Molecular FormulaC7H7FN2O2
Molecular Weight170.14 g/mol
Exact Mass170.05
IUPAC Name(E)-2-fluoro-3-(2-methylpyrazol-3-yl)prop-2-enoic acid
SMILESCn1nccc1/C=C(/F)C(=O)O
InChIInChI=1S/C7H7FN2O2/c1-10-5(2-3-9-10)4-6(8)7(11)12/h2-4H,1H3,(H,11,12)/b6-4+
InChIKeyYONCQMIEQLNPSP-GQCTYLIASA-N
XLogP0.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.14
LogP ≤ 50.82
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

(Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoic acid
CID 115578586
2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid
CID 79726569
methanol;2-methylpyrazole-3-carbaldehyde
CID 143813492
3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid
CID 77058412
methyl (Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoate
CID 122525928
ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate
CID 77230263
N-methoxy-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 76915367
1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole
CID 166472401
(E)-1-(2,4-dihydroxyphenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19540752
(E)-N-(3-ethyl-2-hydroxypentyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 103770651
(E)-1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19553006
5-hydroxy-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]benzoic acid
CID 76899890

Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-(2-methylpyrazol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-fluoro-3-(2-methylpyrazol-3-yl)prop-2-enoic acid (CID 114553845) is (E)-2-fluoro-3-(2-methylpyrazol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-fluoro-3-(2-methylpyrazol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-fluoro-3-(2-methylpyrazol-3-yl)prop-2-enoic acid is Cn1nccc1/C=C(/F)C(=O)O.
What is the InChIKey of (E)-2-fluoro-3-(2-methylpyrazol-3-yl)prop-2-enoic acid?
The InChIKey is YONCQMIEQLNPSP-GQCTYLIASA-N. The full InChI is InChI=1S/C7H7FN2O2/c1-10-5(2-3-9-10)4-6(8)7(11)12/h2-4H,1H3,(H,11,12)/b6-4+.
What are the key properties of (E)-2-fluoro-3-(2-methylpyrazol-3-yl)prop-2-enoic acid?
(E)-2-fluoro-3-(2-methylpyrazol-3-yl)prop-2-enoic acid has a molecular weight of 170.14 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-(2-methylpyrazol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 114553845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).