4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C19H23BrF3N3O — CID 19480995

IUPAC4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCC(C)c1ccc(C(CC)NC(=O)c2c(Br)c(C(F)(F)F)nn2C)cc1
InChIInChI=1S/C19H23BrF3N3O/c1-5-11(3)12-7-9-13(10-8-12)14(6-2)24-18(27)16-15(20)17(19(21,22)23)25-26(16)4/h7-11,14H,5-6H2,1-4H3,(H,24,27)
InChIKeyRMFZKTXNNHZDSJ-UHFFFAOYSA-N
MW446.31 g/mol
LogP5.60
Rot. Bonds6

About 4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 19480995) has the molecular formula C19H23BrF3N3O and a molecular weight of 446.31 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID19480995
Molecular FormulaC19H23BrF3N3O
Molecular Weight446.31 g/mol
Exact Mass445.10
IUPAC Name4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCC(C)c1ccc(C(CC)NC(=O)c2c(Br)c(C(F)(F)F)nn2C)cc1
InChIInChI=1S/C19H23BrF3N3O/c1-5-11(3)12-7-9-13(10-8-12)14(6-2)24-18(27)16-15(20)17(19(21,22)23)25-26(16)4/h7-11,14H,5-6H2,1-4H3,(H,24,27)
InChIKeyRMFZKTXNNHZDSJ-UHFFFAOYSA-N
XLogP5.60
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.31
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 19480995) is 4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CCC(C)c1ccc(C(CC)NC(=O)c2c(Br)c(C(F)(F)F)nn2C)cc1.
What is the InChIKey of 4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is RMFZKTXNNHZDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrF3N3O/c1-5-11(3)12-7-9-13(10-8-12)14(6-2)24-18(27)16-15(20)17(19(21,22)23)25-26(16)4/h7-11,14H,5-6H2,1-4H3,(H,24,27).
What are the key properties of 4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 446.31 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19480995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).