ethyl 1-(difluoromethyl)-3-(1-fluoro-2-methylprop-2-enyl)pyrazole-5-carboxylate

C11H13F3N2O2 — CID 155280875

IUPACethyl 1-(difluoromethyl)-3-(1-fluoro-2-methylprop-2-enyl)pyrazole-5-carboxylate
SMILESC=C(C)C(F)c1cc(C(=O)OCC)n(C(F)F)n1
InChIInChI=1S/C11H13F3N2O2/c1-4-18-10(17)8-5-7(9(12)6(2)3)15-16(8)11(13)14/h5,9,11H,2,4H2,1,3H3
InChIKeyPFWKWQWCBZJGMC-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.04
Rot. Bonds5

About ethyl 1-(difluoromethyl)-3-(1-fluoro-2-methylprop-2-enyl)pyrazole-5-carboxylate

ethyl 1-(difluoromethyl)-3-(1-fluoro-2-methylprop-2-enyl)pyrazole-5-carboxylate (PubChem CID 155280875) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is ethyl 1-(difluoromethyl)-3-(1-fluoro-2-methylprop-2-enyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(difluoromethyl)-3-(1-fluoro-2-methylprop-2-enyl)pyrazole-5-carboxylate
PubChem CID155280875
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Nameethyl 1-(difluoromethyl)-3-(1-fluoro-2-methylprop-2-enyl)pyrazole-5-carboxylate
SMILESC=C(C)C(F)c1cc(C(=O)OCC)n(C(F)F)n1
InChIInChI=1S/C11H13F3N2O2/c1-4-18-10(17)8-5-7(9(12)6(2)3)15-16(8)11(13)14/h5,9,11H,2,4H2,1,3H3
InChIKeyPFWKWQWCBZJGMC-UHFFFAOYSA-N
XLogP3.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.04
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-Dimethyl-5-ethoxycarbonylpyrazole
CID 138576
1,5-Dimethyl-3-ethoxycarbonylpyrazole
CID 138577
1-methyl-3-propyl-1H-pyrazole-5-carboxylic acid
CID 587797
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate
CID 52921547
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate
CID 52921549
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propan-2-ylpyrazole-5-carboxylate
CID 52921551
Diethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate
CID 517746
methyl 1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylate
CID 83387443
1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid
CID 3159609
methyl 1,5-dimethyl-1H-pyrazole-3-carboxylate
CID 2755339
1-methyl-5-propyl-1H-pyrazole-3-carboxylic acid
CID 9898937
Ethyl 1-methyl-5-propyl-1H-pyrazole-3-carboxylate
CID 11805647

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(difluoromethyl)-3-(1-fluoro-2-methylprop-2-enyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(difluoromethyl)-3-(1-fluoro-2-methylprop-2-enyl)pyrazole-5-carboxylate (CID 155280875) is ethyl 1-(difluoromethyl)-3-(1-fluoro-2-methylprop-2-enyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(difluoromethyl)-3-(1-fluoro-2-methylprop-2-enyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(difluoromethyl)-3-(1-fluoro-2-methylprop-2-enyl)pyrazole-5-carboxylate is C=C(C)C(F)c1cc(C(=O)OCC)n(C(F)F)n1.
What is the InChIKey of ethyl 1-(difluoromethyl)-3-(1-fluoro-2-methylprop-2-enyl)pyrazole-5-carboxylate?
The InChIKey is PFWKWQWCBZJGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-4-18-10(17)8-5-7(9(12)6(2)3)15-16(8)11(13)14/h5,9,11H,2,4H2,1,3H3.
What are the key properties of ethyl 1-(difluoromethyl)-3-(1-fluoro-2-methylprop-2-enyl)pyrazole-5-carboxylate?
ethyl 1-(difluoromethyl)-3-(1-fluoro-2-methylprop-2-enyl)pyrazole-5-carboxylate has a molecular weight of 262.23 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(difluoromethyl)-3-(1-fluoro-2-methylprop-2-enyl)pyrazole-5-carboxylate is sourced from PubChem (CID 155280875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).