4-bromo-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylpyrazole-1-carboxamide

C15H14BrF4N3OS — CID 19931807

IUPAC4-bromo-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylpyrazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cc(Br)c(Sc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C15H14BrF4N3OS/c1-3-22(4-2)14(24)23-8-11(16)13(21-23)25-9-5-6-12(17)10(7-9)15(18,19)20/h5-8H,3-4H2,1-2H3
InChIKeyQJLOLLSTGCAEFR-UHFFFAOYSA-N
MW440.26 g/mol
LogP5.26
Rot. Bonds4

About 4-bromo-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylpyrazole-1-carboxamide

4-bromo-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylpyrazole-1-carboxamide (PubChem CID 19931807) has the molecular formula C15H14BrF4N3OS and a molecular weight of 440.26 g/mol. Its IUPAC name is 4-bromo-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylpyrazole-1-carboxamide.

Molecular Properties

Compound Name4-bromo-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylpyrazole-1-carboxamide
PubChem CID19931807
Molecular FormulaC15H14BrF4N3OS
Molecular Weight440.26 g/mol
Exact Mass439.00
IUPAC Name4-bromo-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylpyrazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cc(Br)c(Sc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C15H14BrF4N3OS/c1-3-22(4-2)14(24)23-8-11(16)13(21-23)25-9-5-6-12(17)10(7-9)15(18,19)20/h5-8H,3-4H2,1-2H3
InChIKeyQJLOLLSTGCAEFR-UHFFFAOYSA-N
XLogP5.26
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.26
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylpyrazole-1-carboxamide?
The IUPAC name of 4-bromo-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylpyrazole-1-carboxamide (CID 19931807) is 4-bromo-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylpyrazole-1-carboxamide.
What is the SMILES notation for 4-bromo-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylpyrazole-1-carboxamide?
The canonical SMILES for 4-bromo-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylpyrazole-1-carboxamide is CCN(CC)C(=O)n1cc(Br)c(Sc2ccc(F)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4-bromo-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylpyrazole-1-carboxamide?
The InChIKey is QJLOLLSTGCAEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF4N3OS/c1-3-22(4-2)14(24)23-8-11(16)13(21-23)25-9-5-6-12(17)10(7-9)15(18,19)20/h5-8H,3-4H2,1-2H3.
What are the key properties of 4-bromo-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylpyrazole-1-carboxamide?
4-bromo-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylpyrazole-1-carboxamide has a molecular weight of 440.26 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylpyrazole-1-carboxamide is sourced from PubChem (CID 19931807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).