ethyl 3-(1,1-difluoroethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

C9H9F5N2O2 — CID 151877346

IUPACethyl 3-(1,1-difluoroethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(C)(F)F)n[nH]c1C(F)(F)F
InChIInChI=1S/C9H9F5N2O2/c1-3-18-7(17)4-5(8(2,10)11)15-16-6(4)9(12,13)14/h3H2,1-2H3,(H,15,16)
InChIKeySNYOMCDSVGJGTQ-UHFFFAOYSA-N
MW272.17 g/mol
LogP2.72
Rot. Bonds3

About ethyl 3-(1,1-difluoroethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

ethyl 3-(1,1-difluoroethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (PubChem CID 151877346) has the molecular formula C9H9F5N2O2 and a molecular weight of 272.17 g/mol. Its IUPAC name is ethyl 3-(1,1-difluoroethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,1-difluoroethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
PubChem CID151877346
Molecular FormulaC9H9F5N2O2
Molecular Weight272.17 g/mol
Exact Mass272.06
IUPAC Nameethyl 3-(1,1-difluoroethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(C)(F)F)n[nH]c1C(F)(F)F
InChIInChI=1S/C9H9F5N2O2/c1-3-18-7(17)4-5(8(2,10)11)15-16-6(4)9(12,13)14/h3H2,1-2H3,(H,15,16)
InChIKeySNYOMCDSVGJGTQ-UHFFFAOYSA-N
XLogP2.72
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 215436
Ethyl 3-methyl-5-(nonafluorobutyl)-1H-pyrazole-4-carboxylate
CID 658697
Methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 2753080
3-methyl-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
CID 43144165
ethyl 3-cyclopentyl-5-propyl-1H-pyrazole-4-carboxylate
CID 172435055
ethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 69129338
Ethyl 3-acetyl-5-methyl-1H-pyrazole-4-carboxylate
CID 12333114
Ethyl 3-amino-5-(perfluoroethyl)-1h-pyrazole-4-carboxylate
CID 176453019
methyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 46835606
5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 53430191
ethyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate
CID 66583237
3-(difluoromethyl)-5-propyl-1H-pyrazole-4-carboxylic acid
CID 66583238

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,1-difluoroethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(1,1-difluoroethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (CID 151877346) is ethyl 3-(1,1-difluoroethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(1,1-difluoroethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(1,1-difluoroethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(C(C)(F)F)n[nH]c1C(F)(F)F.
What is the InChIKey of ethyl 3-(1,1-difluoroethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is SNYOMCDSVGJGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5N2O2/c1-3-18-7(17)4-5(8(2,10)11)15-16-6(4)9(12,13)14/h3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 3-(1,1-difluoroethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
ethyl 3-(1,1-difluoroethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 272.17 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,1-difluoroethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 151877346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).