ethyl 1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxylate

C8H7F5N2O2 — CID 14836873

IUPACethyl 1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)nn1C(F)F
InChIInChI=1S/C8H7F5N2O2/c1-2-17-6(16)4-3-5(8(11,12)13)14-15(4)7(9)10/h3,7H,2H2,1H3
InChIKeyPZXVDWFRWNQGTQ-UHFFFAOYSA-N
MW258.15 g/mol
LogP2.47
Rot. Bonds3

About ethyl 1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxylate

ethyl 1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 14836873) has the molecular formula C8H7F5N2O2 and a molecular weight of 258.15 g/mol. Its IUPAC name is ethyl 1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID14836873
Molecular FormulaC8H7F5N2O2
Molecular Weight258.15 g/mol
Exact Mass258.04
IUPAC Nameethyl 1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)nn1C(F)F
InChIInChI=1S/C8H7F5N2O2/c1-2-17-6(16)4-3-5(8(11,12)13)14-15(4)7(9)10/h3,7H,2H2,1H3
InChIKeyPZXVDWFRWNQGTQ-UHFFFAOYSA-N
XLogP2.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 606540
5-Ethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate
CID 671237
1,3-Dimethyl-1H-pyrazole-5-carboxylic acid
CID 587721
1,3-Dimethyl-5-ethoxycarbonylpyrazole
CID 138576
1,5-Dimethyl-3-ethoxycarbonylpyrazole
CID 138577
1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
CID 1229838
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate
CID 52921547
Diethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate
CID 517746
ethyl 4H,6H,7H-pyrazolo(3,2-c)(1,4)oxazine-2-carboxylate
CID 11845785
1-Methyl-1H-pyrazole-3,5-dicarboxylic acid dimethyl ester
CID 12563617
methyl 1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylate
CID 83387443
3-(ethoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 842590

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxylate (CID 14836873) is ethyl 1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(C(F)(F)F)nn1C(F)F.
What is the InChIKey of ethyl 1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is PZXVDWFRWNQGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5N2O2/c1-2-17-6(16)4-3-5(8(11,12)13)14-15(4)7(9)10/h3,7H,2H2,1H3.
What are the key properties of ethyl 1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxylate?
ethyl 1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 258.15 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 14836873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).