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

C14H11F5N2O2 — CID 171093944

IUPACethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(F)F)c(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C14H11F5N2O2/c1-2-23-12(22)10-9(14(17,18)19)11(21(20-10)13(15)16)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3
InChIKeyWOAROAUWBDCJFQ-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.14
Rot. Bonds4

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

ethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate (PubChem CID 171093944) has the molecular formula C14H11F5N2O2 and a molecular weight of 334.24 g/mol. Its IUPAC name is ethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate
PubChem CID171093944
Molecular FormulaC14H11F5N2O2
Molecular Weight334.24 g/mol
Exact Mass334.07
IUPAC Nameethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(F)F)c(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C14H11F5N2O2/c1-2-23-12(22)10-9(14(17,18)19)11(21(20-10)13(15)16)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3
InChIKeyWOAROAUWBDCJFQ-UHFFFAOYSA-N
XLogP4.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
CID 103104608
ethyl 1-[(1S)-2-ethyl-2-hydroxy-1-phenylbutyl]-5-phenylimidazole-4-carboxylate
CID 59324725
ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(difluoromethyl)indazole-3-carboxylate
CID 155933227
ethyl 7-chloro-4-(difluoromethyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylate
CID 172715553
ethyl 5-phenyl-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxylate
CID 59645334
ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate
CID 69170091
diethyl 1-(1-ethoxy-3-ethoxycarbonyl-1-oxo-4,4-diphenylbut-3-en-2-yl)-5-phenylpyrazole-3,4-dicarboxylate
CID 4200750
ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate
CID 103104600
ethyl 5-amino-4-(trifluoromethyl)-1,2-oxazole-3-carboxylate
CID 105481585
ethyl 1,3-diphenyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 25243551
ethyl 5-chloro-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 134675024
ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
CID 103104588

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate (CID 171093944) is ethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(C(F)F)c(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate?
The InChIKey is WOAROAUWBDCJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5N2O2/c1-2-23-12(22)10-9(14(17,18)19)11(21(20-10)13(15)16)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3.
What are the key properties of ethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate?
ethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate has a molecular weight of 334.24 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 171093944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).