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

C10H13BrF3N3O — CID 19268210

IUPAC4-bromo-1-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCC(C)CNC(=O)c1nn(C)c(C(F)(F)F)c1Br
InChIInChI=1S/C10H13BrF3N3O/c1-5(2)4-15-9(18)7-6(11)8(10(12,13)14)17(3)16-7/h5H,4H2,1-3H3,(H,15,18)
InChIKeyKMYUZYNSBOFELD-UHFFFAOYSA-N
MW328.13 g/mol
LogP2.59
Rot. Bonds3

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

4-bromo-1-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268210) has the molecular formula C10H13BrF3N3O and a molecular weight of 328.13 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19268210
Molecular FormulaC10H13BrF3N3O
Molecular Weight328.13 g/mol
Exact Mass327.02
IUPAC Name4-bromo-1-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCC(C)CNC(=O)c1nn(C)c(C(F)(F)F)c1Br
InChIInChI=1S/C10H13BrF3N3O/c1-5(2)4-15-9(18)7-6(11)8(10(12,13)14)17(3)16-7/h5H,4H2,1-3H3,(H,15,18)
InChIKeyKMYUZYNSBOFELD-UHFFFAOYSA-N
XLogP2.59
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.13
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19268210) is 4-bromo-1-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide is CC(C)CNC(=O)c1nn(C)c(C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-1-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is KMYUZYNSBOFELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF3N3O/c1-5(2)4-15-9(18)7-6(11)8(10(12,13)14)17(3)16-7/h5H,4H2,1-3H3,(H,15,18).
What are the key properties of 4-bromo-1-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-bromo-1-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 328.13 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).