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

C13H11BrF3N3O — CID 2168741

IUPAC4-bromo-1-ethyl-N-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H11BrF3N3O/c1-2-20-11(9(14)7-18-20)12(21)19-10-6-4-3-5-8(10)13(15,16)17/h3-7H,2H2,1H3,(H,19,21)
InChIKeyQWDGSLXDXXTAMT-UHFFFAOYSA-N
MW362.15 g/mol
LogP3.94
Rot. Bonds3

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

4-bromo-1-ethyl-N-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxamide (PubChem CID 2168741) has the molecular formula C13H11BrF3N3O and a molecular weight of 362.15 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
PubChem CID2168741
Molecular FormulaC13H11BrF3N3O
Molecular Weight362.15 g/mol
Exact Mass361.00
IUPAC Name4-bromo-1-ethyl-N-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H11BrF3N3O/c1-2-20-11(9(14)7-18-20)12(21)19-10-6-4-3-5-8(10)13(15,16)17/h3-7H,2H2,1H3,(H,19,21)
InChIKeyQWDGSLXDXXTAMT-UHFFFAOYSA-N
XLogP3.94
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxamide (CID 2168741) is 4-bromo-1-ethyl-N-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxamide is CCn1ncc(Br)c1C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 4-bromo-1-ethyl-N-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxamide?
The InChIKey is QWDGSLXDXXTAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3O/c1-2-20-11(9(14)7-18-20)12(21)19-10-6-4-3-5-8(10)13(15,16)17/h3-7H,2H2,1H3,(H,19,21).
What are the key properties of 4-bromo-1-ethyl-N-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxamide?
4-bromo-1-ethyl-N-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxamide has a molecular weight of 362.15 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 2168741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).