prop-2-enyl 1-(3-fluorophenyl)pyrazole-3-carboxylate

C13H11FN2O2 — CID 86846505

IUPACprop-2-enyl 1-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESC=CCOC(=O)c1ccn(-c2cccc(F)c2)n1
InChIInChI=1S/C13H11FN2O2/c1-2-8-18-13(17)12-6-7-16(15-12)11-5-3-4-10(14)9-11/h2-7,9H,1,8H2
InChIKeyVQOKPHFKGIYHOR-UHFFFAOYSA-N
MW246.24 g/mol
LogP2.35
Rot. Bonds4

About prop-2-enyl 1-(3-fluorophenyl)pyrazole-3-carboxylate

prop-2-enyl 1-(3-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 86846505) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is prop-2-enyl 1-(3-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-(3-fluorophenyl)pyrazole-3-carboxylate
PubChem CID86846505
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Nameprop-2-enyl 1-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESC=CCOC(=O)c1ccn(-c2cccc(F)c2)n1
InChIInChI=1S/C13H11FN2O2/c1-2-8-18-13(17)12-6-7-16(15-12)11-5-3-4-10(14)9-11/h2-7,9H,1,8H2
InChIKeyVQOKPHFKGIYHOR-UHFFFAOYSA-N
XLogP2.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrazole-3-carboxamide
CID 47882197
[2-(4-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 71885263
1-(3-fluorophenyl)-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 47849771
[3-(diethylcarbamoyl)phenyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 166213561
methoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate
CID 65365024
1-(3-fluorophenyl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]pyrazole-3-carboxamide
CID 166405448
1-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylpyrazole-3-carboxamide
CID 86844397
N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-(3-fluorophenyl)pyrazole-3-carboxamide
CID 47896374
1-(3-fluorophenyl)-N-[4-(phenylcarbamoylamino)phenyl]pyrazole-3-carboxamide
CID 47882488
1-(3-fluorophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-3-carboxamide
CID 47855978
benzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 60546555
1-(3-fluorophenyl)-N'-[2-(4-fluorophenyl)acetyl]pyrazole-3-carbohydrazide
CID 47879002

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-(3-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of prop-2-enyl 1-(3-fluorophenyl)pyrazole-3-carboxylate (CID 86846505) is prop-2-enyl 1-(3-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for prop-2-enyl 1-(3-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for prop-2-enyl 1-(3-fluorophenyl)pyrazole-3-carboxylate is C=CCOC(=O)c1ccn(-c2cccc(F)c2)n1.
What is the InChIKey of prop-2-enyl 1-(3-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is VQOKPHFKGIYHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2/c1-2-8-18-13(17)12-6-7-16(15-12)11-5-3-4-10(14)9-11/h2-7,9H,1,8H2.
What are the key properties of prop-2-enyl 1-(3-fluorophenyl)pyrazole-3-carboxylate?
prop-2-enyl 1-(3-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 246.24 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-(3-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 86846505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).