4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbohydrazide

C6H6BrF3N4O — CID 7018468

IUPAC4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbohydrazide
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)NN
InChIInChI=1S/C6H6BrF3N4O/c1-14-3(5(15)12-11)2(7)4(13-14)6(8,9)10/h11H2,1H3,(H,12,15)
InChIKeyTVNKHGNRXTUDDE-UHFFFAOYSA-N
MW287.04 g/mol
LogP0.80
Rot. Bonds1

About 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbohydrazide

4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbohydrazide (PubChem CID 7018468) has the molecular formula C6H6BrF3N4O and a molecular weight of 287.04 g/mol. Its IUPAC name is 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbohydrazide.

Molecular Properties

Compound Name4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbohydrazide
PubChem CID7018468
Molecular FormulaC6H6BrF3N4O
Molecular Weight287.04 g/mol
Exact Mass285.97
IUPAC Name4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbohydrazide
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)NN
InChIInChI=1S/C6H6BrF3N4O/c1-14-3(5(15)12-11)2(7)4(13-14)6(8,9)10/h11H2,1H3,(H,12,15)
InChIKeyTVNKHGNRXTUDDE-UHFFFAOYSA-N
XLogP0.80
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.04
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carbohydrazide
CID 7019432
(4-bromo-2,5-dimethylpyrazol-3-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 3563705
[4-Bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-YL](4-methylpiperazino)methanone
CID 4767862
1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbohydrazide
CID 7018466
4-Bromo-2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxamide
CID 89816407
(4-bromo-1,3-dimethylpyrazol-5-yl)-[(5S)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 1226226
(4-bromo-1,3-dimethylpyrazol-5-yl)-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 1226227
(4-Bromo-1,3-dimethylpyrazol-5-yl)-[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]methanone
CID 4748466
4-bromo-1-methyl-N-(morpholin-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4767817
4-bromo-1-methyl-N-(morpholin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4767820

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbohydrazide?
The IUPAC name of 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbohydrazide (CID 7018468) is 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbohydrazide.
What is the SMILES notation for 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbohydrazide?
The canonical SMILES for 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbohydrazide is Cn1nc(C(F)(F)F)c(Br)c1C(=O)NN.
What is the InChIKey of 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbohydrazide?
The InChIKey is TVNKHGNRXTUDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF3N4O/c1-14-3(5(15)12-11)2(7)4(13-14)6(8,9)10/h11H2,1H3,(H,12,15).
What are the key properties of 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbohydrazide?
4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbohydrazide has a molecular weight of 287.04 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbohydrazide is sourced from PubChem (CID 7018468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).