5-bromo-N-(2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide

C7H8BrF2N3O — CID 126997629

IUPAC5-bromo-N-(2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCC(F)F)c1Br
InChIInChI=1S/C7H8BrF2N3O/c1-13-6(8)4(2-12-13)7(14)11-3-5(9)10/h2,5H,3H2,1H3,(H,11,14)
InChIKeyJXBCTDZZOFZBLM-UHFFFAOYSA-N
MW268.06 g/mol
LogP1.18
Rot. Bonds3

About 5-bromo-N-(2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide

5-bromo-N-(2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 126997629) has the molecular formula C7H8BrF2N3O and a molecular weight of 268.06 g/mol. Its IUPAC name is 5-bromo-N-(2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide
PubChem CID126997629
Molecular FormulaC7H8BrF2N3O
Molecular Weight268.06 g/mol
Exact Mass266.98
IUPAC Name5-bromo-N-(2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCC(F)F)c1Br
InChIInChI=1S/C7H8BrF2N3O/c1-13-6(8)4(2-12-13)7(14)11-3-5(9)10/h2,5H,3H2,1H3,(H,11,14)
InChIKeyJXBCTDZZOFZBLM-UHFFFAOYSA-N
XLogP1.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.06
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(difluoromethyl)-1-prop-2-enylpyrazole-4-carboxamide
CID 57217965
N-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 66660851
N-(fluoromethyl)-1-methylpyrazole-4-carboxamide
CID 67041891
N-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide
CID 89972148
1-methyl-N-(trifluoromethyl)pyrazole-4-carboxamide
CID 91041717
5-fluoro-N,1-dimethylpyrazole-4-carboxamide
CID 141441037
3-fluoro-1-methyl-N-propylpyrazole-4-carboxamide
CID 150540323
N-cyclopropyl-5-fluoro-1-methylpyrazole-4-carboxamide
CID 151195460
N-cyclopropyl-3-fluoro-1-methylpyrazole-4-carboxamide
CID 151321504
1-(trifluoromethyl)-N-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide
CID 153675717
1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-methylpyrazole-4-carboxamide
CID 154637437
1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-ethylpyrazole-4-carboxamide
CID 154637493

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-bromo-N-(2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide (CID 126997629) is 5-bromo-N-(2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-bromo-N-(2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-bromo-N-(2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide is Cn1ncc(C(=O)NCC(F)F)c1Br.
What is the InChIKey of 5-bromo-N-(2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is JXBCTDZZOFZBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF2N3O/c1-13-6(8)4(2-12-13)7(14)11-3-5(9)10/h2,5H,3H2,1H3,(H,11,14).
What are the key properties of 5-bromo-N-(2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide?
5-bromo-N-(2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 268.06 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 126997629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).