ethoxycarbonyl 1-(2,6-difluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C15H11F5N2O4 — CID 163524043

IUPACethoxycarbonyl 1-(2,6-difluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)OC(=O)c1cnn(-c2c(F)cc(C)cc2F)c1C(F)(F)F
InChIInChI=1S/C15H11F5N2O4/c1-3-25-14(24)26-13(23)8-6-21-22(12(8)15(18,19)20)11-9(16)4-7(2)5-10(11)17/h4-6H,3H2,1-2H3
InChIKeyDNFFXLJCBKUOLO-UHFFFAOYSA-N
MW378.25 g/mol
LogP3.79
Rot. Bonds3

About ethoxycarbonyl 1-(2,6-difluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethoxycarbonyl 1-(2,6-difluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 163524043) has the molecular formula C15H11F5N2O4 and a molecular weight of 378.25 g/mol. Its IUPAC name is ethoxycarbonyl 1-(2,6-difluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethoxycarbonyl 1-(2,6-difluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID163524043
Molecular FormulaC15H11F5N2O4
Molecular Weight378.25 g/mol
Exact Mass378.06
IUPAC Nameethoxycarbonyl 1-(2,6-difluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)OC(=O)c1cnn(-c2c(F)cc(C)cc2F)c1C(F)(F)F
InChIInChI=1S/C15H11F5N2O4/c1-3-25-14(24)26-13(23)8-6-21-22(12(8)15(18,19)20)11-9(16)4-7(2)5-10(11)17/h4-6H,3H2,1-2H3
InChIKeyDNFFXLJCBKUOLO-UHFFFAOYSA-N
XLogP3.79
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285471
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610201
ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285378
ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285518
ethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610524
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
ethyl 1-[4-(3,4-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163255991
ethyl 1-[4-[(3-acetamido-4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55651709
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 2805607
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
ethyl 1-thieno[2,3-c]pyridin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610416

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl 1-(2,6-difluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethoxycarbonyl 1-(2,6-difluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 163524043) is ethoxycarbonyl 1-(2,6-difluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethoxycarbonyl 1-(2,6-difluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethoxycarbonyl 1-(2,6-difluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)OC(=O)c1cnn(-c2c(F)cc(C)cc2F)c1C(F)(F)F.
What is the InChIKey of ethoxycarbonyl 1-(2,6-difluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is DNFFXLJCBKUOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N2O4/c1-3-25-14(24)26-13(23)8-6-21-22(12(8)15(18,19)20)11-9(16)4-7(2)5-10(11)17/h4-6H,3H2,1-2H3.
What are the key properties of ethoxycarbonyl 1-(2,6-difluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethoxycarbonyl 1-(2,6-difluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 378.25 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl 1-(2,6-difluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 163524043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).