4-bromo-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-N-methylpyrazol-5-amine

C13H13BrF3N3O2S — CID 134448216

IUPAC4-bromo-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-N-methylpyrazol-5-amine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1-n1ncc(Br)c1NC
InChIInChI=1S/C13H13BrF3N3O2S/c1-3-23(21,22)11-6-8(13(15,16)17)4-5-10(11)20-12(18-2)9(14)7-19-20/h4-7,18H,3H2,1-2H3
InChIKeyCTADJDRXQUSUHB-UHFFFAOYSA-N
MW412.23 g/mol
LogP3.49
Rot. Bonds4

About 4-bromo-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-N-methylpyrazol-5-amine

4-bromo-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-N-methylpyrazol-5-amine (PubChem CID 134448216) has the molecular formula C13H13BrF3N3O2S and a molecular weight of 412.23 g/mol. Its IUPAC name is 4-bromo-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-N-methylpyrazol-5-amine.

Molecular Properties

Compound Name4-bromo-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-N-methylpyrazol-5-amine
PubChem CID134448216
Molecular FormulaC13H13BrF3N3O2S
Molecular Weight412.23 g/mol
Exact Mass410.99
IUPAC Name4-bromo-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-N-methylpyrazol-5-amine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1-n1ncc(Br)c1NC
InChIInChI=1S/C13H13BrF3N3O2S/c1-3-23(21,22)11-6-8(13(15,16)17)4-5-10(11)20-12(18-2)9(14)7-19-20/h4-7,18H,3H2,1-2H3
InChIKeyCTADJDRXQUSUHB-UHFFFAOYSA-N
XLogP3.49
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-N-methylpyrazol-5-amine?
The IUPAC name of 4-bromo-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-N-methylpyrazol-5-amine (CID 134448216) is 4-bromo-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-N-methylpyrazol-5-amine.
What is the SMILES notation for 4-bromo-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-N-methylpyrazol-5-amine?
The canonical SMILES for 4-bromo-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-N-methylpyrazol-5-amine is CCS(=O)(=O)c1cc(C(F)(F)F)ccc1-n1ncc(Br)c1NC.
What is the InChIKey of 4-bromo-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-N-methylpyrazol-5-amine?
The InChIKey is CTADJDRXQUSUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3O2S/c1-3-23(21,22)11-6-8(13(15,16)17)4-5-10(11)20-12(18-2)9(14)7-19-20/h4-7,18H,3H2,1-2H3.
What are the key properties of 4-bromo-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-N-methylpyrazol-5-amine?
4-bromo-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-N-methylpyrazol-5-amine has a molecular weight of 412.23 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-N-methylpyrazol-5-amine is sourced from PubChem (CID 134448216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).