ethyl 5-bromo-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

C13H10BrF3N2O2 — CID 138591660

IUPACethyl 5-bromo-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2C(F)(F)F)c1Br
InChIInChI=1S/C13H10BrF3N2O2/c1-2-21-12(20)8-7-18-19(11(8)14)10-6-4-3-5-9(10)13(15,16)17/h3-7H,2H2,1H3
InChIKeySPQPXOPWSWGTLK-UHFFFAOYSA-N
MW363.13 g/mol
LogP3.83
Rot. Bonds3

About ethyl 5-bromo-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

ethyl 5-bromo-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (PubChem CID 138591660) has the molecular formula C13H10BrF3N2O2 and a molecular weight of 363.13 g/mol. Its IUPAC name is ethyl 5-bromo-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
PubChem CID138591660
Molecular FormulaC13H10BrF3N2O2
Molecular Weight363.13 g/mol
Exact Mass361.99
IUPAC Nameethyl 5-bromo-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2C(F)(F)F)c1Br
InChIInChI=1S/C13H10BrF3N2O2/c1-2-21-12(20)8-7-18-19(11(8)14)10-6-4-3-5-9(10)13(15,16)17/h3-7H,2H2,1H3
InChIKeySPQPXOPWSWGTLK-UHFFFAOYSA-N
XLogP3.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.13
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-bromo-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (CID 138591660) is ethyl 5-bromo-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-bromo-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-bromo-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2C(F)(F)F)c1Br.
What is the InChIKey of ethyl 5-bromo-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is SPQPXOPWSWGTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O2/c1-2-21-12(20)8-7-18-19(11(8)14)10-6-4-3-5-9(10)13(15,16)17/h3-7H,2H2,1H3.
What are the key properties of ethyl 5-bromo-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
ethyl 5-bromo-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 363.13 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 138591660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).