ethyl 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate

C9H9F5N2O2 — CID 58542505

IUPACethyl 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)c(C(F)F)nn1C
InChIInChI=1S/C9H9F5N2O2/c1-3-18-8(17)6-4(9(12,13)14)5(7(10)11)15-16(6)2/h7H,3H2,1-2H3
InChIKeyYPHVLSQFHUMGTA-UHFFFAOYSA-N
MW272.17 g/mol
LogP2.55
Rot. Bonds3

About ethyl 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate

ethyl 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 58542505) has the molecular formula C9H9F5N2O2 and a molecular weight of 272.17 g/mol. Its IUPAC name is ethyl 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID58542505
Molecular FormulaC9H9F5N2O2
Molecular Weight272.17 g/mol
Exact Mass272.06
IUPAC Nameethyl 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)c(C(F)F)nn1C
InChIInChI=1S/C9H9F5N2O2/c1-3-18-8(17)6-4(9(12,13)14)5(7(10)11)15-16(6)2/h7H,3H2,1-2H3
InChIKeyYPHVLSQFHUMGTA-UHFFFAOYSA-N
XLogP2.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate (CID 58542505) is ethyl 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate is CCOC(=O)c1c(C(F)(F)F)c(C(F)F)nn1C.
What is the InChIKey of ethyl 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is YPHVLSQFHUMGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5N2O2/c1-3-18-8(17)6-4(9(12,13)14)5(7(10)11)15-16(6)2/h7H,3H2,1-2H3.
What are the key properties of ethyl 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate?
ethyl 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 272.17 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 58542505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).