4-bromo-N,N-diethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide

C14H14BrF3N4O3S — CID 19932274

IUPAC4-bromo-N,N-diethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cc(Br)c(S(=O)(=O)c2ncccc2C(F)(F)F)n1
InChIInChI=1S/C14H14BrF3N4O3S/c1-3-21(4-2)13(23)22-8-10(15)12(20-22)26(24,25)11-9(14(16,17)18)6-5-7-19-11/h5-8H,3-4H2,1-2H3
InChIKeyMVJSLCFHXWJWPS-UHFFFAOYSA-N
MW455.26 g/mol
LogP3.20
Rot. Bonds4

About 4-bromo-N,N-diethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide

4-bromo-N,N-diethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide (PubChem CID 19932274) has the molecular formula C14H14BrF3N4O3S and a molecular weight of 455.26 g/mol. Its IUPAC name is 4-bromo-N,N-diethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide.

Molecular Properties

Compound Name4-bromo-N,N-diethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide
PubChem CID19932274
Molecular FormulaC14H14BrF3N4O3S
Molecular Weight455.26 g/mol
Exact Mass453.99
IUPAC Name4-bromo-N,N-diethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cc(Br)c(S(=O)(=O)c2ncccc2C(F)(F)F)n1
InChIInChI=1S/C14H14BrF3N4O3S/c1-3-21(4-2)13(23)22-8-10(15)12(20-22)26(24,25)11-9(14(16,17)18)6-5-7-19-11/h5-8H,3-4H2,1-2H3
InChIKeyMVJSLCFHXWJWPS-UHFFFAOYSA-N
XLogP3.20
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-diethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide?
The IUPAC name of 4-bromo-N,N-diethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide (CID 19932274) is 4-bromo-N,N-diethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide.
What is the SMILES notation for 4-bromo-N,N-diethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide?
The canonical SMILES for 4-bromo-N,N-diethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide is CCN(CC)C(=O)n1cc(Br)c(S(=O)(=O)c2ncccc2C(F)(F)F)n1.
What is the InChIKey of 4-bromo-N,N-diethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide?
The InChIKey is MVJSLCFHXWJWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N4O3S/c1-3-21(4-2)13(23)22-8-10(15)12(20-22)26(24,25)11-9(14(16,17)18)6-5-7-19-11/h5-8H,3-4H2,1-2H3.
What are the key properties of 4-bromo-N,N-diethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide?
4-bromo-N,N-diethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide has a molecular weight of 455.26 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N-diethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide is sourced from PubChem (CID 19932274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).