4-chloro-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboxamide

C15H14ClF4N3O3S — CID 19931821

IUPAC4-chloro-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cc(Cl)c(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C15H14ClF4N3O3S/c1-3-22(4-2)14(24)23-8-11(16)13(21-23)27(25,26)9-5-6-12(17)10(7-9)15(18,19)20/h5-8H,3-4H2,1-2H3
InChIKeyKGLCTPNGWHCZDL-UHFFFAOYSA-N
MW427.81 g/mol
LogP3.84
Rot. Bonds4

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

4-chloro-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboxamide (PubChem CID 19931821) has the molecular formula C15H14ClF4N3O3S and a molecular weight of 427.81 g/mol. Its IUPAC name is 4-chloro-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboxamide.

Molecular Properties

Compound Name4-chloro-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboxamide
PubChem CID19931821
Molecular FormulaC15H14ClF4N3O3S
Molecular Weight427.81 g/mol
Exact Mass427.04
IUPAC Name4-chloro-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cc(Cl)c(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C15H14ClF4N3O3S/c1-3-22(4-2)14(24)23-8-11(16)13(21-23)27(25,26)9-5-6-12(17)10(7-9)15(18,19)20/h5-8H,3-4H2,1-2H3
InChIKeyKGLCTPNGWHCZDL-UHFFFAOYSA-N
XLogP3.84
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-3-(2-ethyl-6-methylphenyl)sulfonyl-4-fluoropyrazole-1-carboxamide
CID 19931792
3-(2,6-dimethylphenyl)sulfonyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide
CID 19931796
N,N-diethyl-4-fluoro-3-[3-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboxamide
CID 19931798
N,N-diethyl-3-(2-fluorophenyl)sulfonylpyrazole-1-carboxamide
CID 19931799
4-(difluoromethyl)-N,N-diethyl-3-(2-ethyl-6-methylphenyl)sulfonylpyrazole-1-carboxamide
CID 19931800
4-bromo-3-(2,6-difluorophenyl)sulfonyl-N,N-diethylpyrazole-1-carboxamide
CID 19931803
4-bromo-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylpyrazole-1-carboxamide
CID 19931807
4-fluoro-N,N-dimethyl-3-(2,4,6-trimethylphenyl)sulfonylpyrazole-1-carboxamide
CID 19931812
3-(2-chlorophenyl)sulfonyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide
CID 19931823
N-ethyl-4-fluoro-N-methyl-3-(2,4,6-trimethylphenyl)sulfonylpyrazole-1-carboxamide
CID 19931829
4-chloro-N,N-diethyl-3-[3-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboxamide
CID 19931831
4-bromo-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N,N-diethylpyrazole-1-carboxamide
CID 19931834

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboxamide?
The IUPAC name of 4-chloro-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboxamide (CID 19931821) is 4-chloro-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboxamide.
What is the SMILES notation for 4-chloro-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboxamide?
The canonical SMILES for 4-chloro-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboxamide is CCN(CC)C(=O)n1cc(Cl)c(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4-chloro-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboxamide?
The InChIKey is KGLCTPNGWHCZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF4N3O3S/c1-3-22(4-2)14(24)23-8-11(16)13(21-23)27(25,26)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-chloro-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboxamide?
4-chloro-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboxamide has a molecular weight of 427.81 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-diethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboxamide is sourced from PubChem (CID 19931821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).