ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)pyrazole-4-carboxylate

C15H7Cl2F9N2O2 — CID 14280201

IUPACethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C(F)(F)F
InChIInChI=1S/C15H7Cl2F9N2O2/c1-2-30-12(29)8-10(14(21,22)23)27-28(11(8)15(24,25)26)9-6(16)3-5(4-7(9)17)13(18,19)20/h3-4H,2H2,1H3
InChIKeyBWJNQSGQGXDFNI-UHFFFAOYSA-N
MW489.12 g/mol
LogP6.41
Rot. Bonds3

About ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 14280201) has the molecular formula C15H7Cl2F9N2O2 and a molecular weight of 489.12 g/mol. Its IUPAC name is ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID14280201
Molecular FormulaC15H7Cl2F9N2O2
Molecular Weight489.12 g/mol
Exact Mass487.97
IUPAC Nameethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C(F)(F)F
InChIInChI=1S/C15H7Cl2F9N2O2/c1-2-30-12(29)8-10(14(21,22)23)27-28(11(8)15(24,25)26)9-6(16)3-5(4-7(9)17)13(18,19)20/h3-4H,2H2,1H3
InChIKeyBWJNQSGQGXDFNI-UHFFFAOYSA-N
XLogP6.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.12
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)pyrazole-4-carboxylate (CID 14280201) is ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1c(C(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is BWJNQSGQGXDFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2F9N2O2/c1-2-30-12(29)8-10(14(21,22)23)27-28(11(8)15(24,25)26)9-6(16)3-5(4-7(9)17)13(18,19)20/h3-4H,2H2,1H3.
What are the key properties of ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 489.12 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 14280201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).