4-bromo-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N,N-diethylpyrazole-1-carboxamide

C15H14BrClF3N3O3S — CID 19931834

IUPAC4-bromo-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N,N-diethylpyrazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cc(Br)c(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C15H14BrClF3N3O3S/c1-3-22(4-2)14(24)23-8-10(16)13(21-23)27(25,26)12-7-9(15(18,19)20)5-6-11(12)17/h5-8H,3-4H2,1-2H3
InChIKeyBDGZNOMRBMFCSP-UHFFFAOYSA-N
MW488.71 g/mol
LogP4.46
Rot. Bonds4

About 4-bromo-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N,N-diethylpyrazole-1-carboxamide

4-bromo-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N,N-diethylpyrazole-1-carboxamide (PubChem CID 19931834) has the molecular formula C15H14BrClF3N3O3S and a molecular weight of 488.71 g/mol. Its IUPAC name is 4-bromo-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N,N-diethylpyrazole-1-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N,N-diethylpyrazole-1-carboxamide
PubChem CID19931834
Molecular FormulaC15H14BrClF3N3O3S
Molecular Weight488.71 g/mol
Exact Mass486.96
IUPAC Name4-bromo-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N,N-diethylpyrazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cc(Br)c(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C15H14BrClF3N3O3S/c1-3-22(4-2)14(24)23-8-10(16)13(21-23)27(25,26)12-7-9(15(18,19)20)5-6-11(12)17/h5-8H,3-4H2,1-2H3
InChIKeyBDGZNOMRBMFCSP-UHFFFAOYSA-N
XLogP4.46
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.71
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-bromo-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N,N-diethylpyrazole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N,N-diethylpyrazole-1-carboxamide?
The IUPAC name of 4-bromo-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N,N-diethylpyrazole-1-carboxamide (CID 19931834) is 4-bromo-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N,N-diethylpyrazole-1-carboxamide.
What is the SMILES notation for 4-bromo-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N,N-diethylpyrazole-1-carboxamide?
The canonical SMILES for 4-bromo-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N,N-diethylpyrazole-1-carboxamide is CCN(CC)C(=O)n1cc(Br)c(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of 4-bromo-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N,N-diethylpyrazole-1-carboxamide?
The InChIKey is BDGZNOMRBMFCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClF3N3O3S/c1-3-22(4-2)14(24)23-8-10(16)13(21-23)27(25,26)12-7-9(15(18,19)20)5-6-11(12)17/h5-8H,3-4H2,1-2H3.
What are the key properties of 4-bromo-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N,N-diethylpyrazole-1-carboxamide?
4-bromo-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N,N-diethylpyrazole-1-carboxamide has a molecular weight of 488.71 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N,N-diethylpyrazole-1-carboxamide is sourced from PubChem (CID 19931834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).