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

C13H11BrF3N3O2 — CID 1315659

IUPAC4-bromo-1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H11BrF3N3O2/c1-2-20-11(10(14)7-18-20)12(21)19-8-3-5-9(6-4-8)22-13(15,16)17/h3-7H,2H2,1H3,(H,19,21)
InChIKeyZLHCTIKRKJXXFT-UHFFFAOYSA-N
MW378.15 g/mol
LogP3.82
Rot. Bonds4

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

4-bromo-1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide (PubChem CID 1315659) has the molecular formula C13H11BrF3N3O2 and a molecular weight of 378.15 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide
PubChem CID1315659
Molecular FormulaC13H11BrF3N3O2
Molecular Weight378.15 g/mol
Exact Mass377.00
IUPAC Name4-bromo-1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H11BrF3N3O2/c1-2-20-11(10(14)7-18-20)12(21)19-8-3-5-9(6-4-8)22-13(15,16)17/h3-7H,2H2,1H3,(H,19,21)
InChIKeyZLHCTIKRKJXXFT-UHFFFAOYSA-N
XLogP3.82
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.15
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide (CID 1315659) is 4-bromo-1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide is CCn1ncc(Br)c1C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-bromo-1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide?
The InChIKey is ZLHCTIKRKJXXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3O2/c1-2-20-11(10(14)7-18-20)12(21)19-8-3-5-9(6-4-8)22-13(15,16)17/h3-7H,2H2,1H3,(H,19,21).
What are the key properties of 4-bromo-1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide?
4-bromo-1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide has a molecular weight of 378.15 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 1315659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).