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

C9H11BrF3N3O — CID 19481005

IUPAC4-bromo-1-methyl-N-propyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCNC(=O)c1c(Br)c(C(F)(F)F)nn1C
InChIInChI=1S/C9H11BrF3N3O/c1-3-4-14-8(17)6-5(10)7(9(11,12)13)15-16(6)2/h3-4H2,1-2H3,(H,14,17)
InChIKeyKJUNEQAVRNAIJM-UHFFFAOYSA-N
MW314.11 g/mol
LogP2.34
Rot. Bonds3

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

4-bromo-1-methyl-N-propyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 19481005) has the molecular formula C9H11BrF3N3O and a molecular weight of 314.11 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-propyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-propyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID19481005
Molecular FormulaC9H11BrF3N3O
Molecular Weight314.11 g/mol
Exact Mass313.00
IUPAC Name4-bromo-1-methyl-N-propyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCNC(=O)c1c(Br)c(C(F)(F)F)nn1C
InChIInChI=1S/C9H11BrF3N3O/c1-3-4-14-8(17)6-5(10)7(9(11,12)13)15-16(6)2/h3-4H2,1-2H3,(H,14,17)
InChIKeyKJUNEQAVRNAIJM-UHFFFAOYSA-N
XLogP2.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone
CID 4431001
(4-bromo-2,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 5053806
4-bromo-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 843437
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-2,5-dimethylpyrazol-3-yl)methanone
CID 4134175
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-propylacetamide
CID 1716418
N-cyclopentyl-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 1236040
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(cyanomethyl)acetamide
CID 4356591
[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl](morpholin-4-yl)methanone
CID 4767766
4-chloro-N-cyclopentyl-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4768561
4-Bromo-1,3-dimethyl-N~5~-(1-methyl-2-morpholinoethyl)-1H-pyrazole-5-carboxamide
CID 4770997
4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbohydrazide
CID 7018468
4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carbohydrazide
CID 7019432

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-propyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-propyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 19481005) is 4-bromo-1-methyl-N-propyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-propyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-propyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CCCNC(=O)c1c(Br)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-bromo-1-methyl-N-propyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is KJUNEQAVRNAIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3O/c1-3-4-14-8(17)6-5(10)7(9(11,12)13)15-16(6)2/h3-4H2,1-2H3,(H,14,17).
What are the key properties of 4-bromo-1-methyl-N-propyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-bromo-1-methyl-N-propyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 314.11 g/mol, XLogP of 2.34, 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-propyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19481005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).