4-bromo-N-(2-hydroxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C8H9BrF3N3O2 — CID 19268208

IUPAC4-bromo-N-(2-hydroxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCO)c(Br)c1C(F)(F)F
InChIInChI=1S/C8H9BrF3N3O2/c1-15-6(8(10,11)12)4(9)5(14-15)7(17)13-2-3-16/h16H,2-3H2,1H3,(H,13,17)
InChIKeyBCSBSWFGRKEGBF-UHFFFAOYSA-N
MW316.08 g/mol
LogP0.92
Rot. Bonds3

About 4-bromo-N-(2-hydroxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

4-bromo-N-(2-hydroxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268208) has the molecular formula C8H9BrF3N3O2 and a molecular weight of 316.08 g/mol. Its IUPAC name is 4-bromo-N-(2-hydroxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-hydroxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19268208
Molecular FormulaC8H9BrF3N3O2
Molecular Weight316.08 g/mol
Exact Mass314.98
IUPAC Name4-bromo-N-(2-hydroxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCO)c(Br)c1C(F)(F)F
InChIInChI=1S/C8H9BrF3N3O2/c1-15-6(8(10,11)12)4(9)5(14-15)7(17)13-2-3-16/h16H,2-3H2,1H3,(H,13,17)
InChIKeyBCSBSWFGRKEGBF-UHFFFAOYSA-N
XLogP0.92
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.08
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-hydroxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(2-hydroxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19268208) is 4-bromo-N-(2-hydroxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-hydroxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(2-hydroxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)NCCO)c(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-N-(2-hydroxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is BCSBSWFGRKEGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3O2/c1-15-6(8(10,11)12)4(9)5(14-15)7(17)13-2-3-16/h16H,2-3H2,1H3,(H,13,17).
What are the key properties of 4-bromo-N-(2-hydroxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-bromo-N-(2-hydroxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 316.08 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-hydroxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).