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

C7H7Br2F2N3O — CID 130665485

IUPAC5-bromo-N-(2-bromo-2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCC(F)(F)Br)c1Br
InChIInChI=1S/C7H7Br2F2N3O/c1-14-5(8)4(2-13-14)6(15)12-3-7(9,10)11/h2H,3H2,1H3,(H,12,15)
InChIKeyQAMZTAZDXCGBTB-UHFFFAOYSA-N
MW346.96 g/mol
LogP1.90
Rot. Bonds3

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

5-bromo-N-(2-bromo-2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 130665485) has the molecular formula C7H7Br2F2N3O and a molecular weight of 346.96 g/mol. Its IUPAC name is 5-bromo-N-(2-bromo-2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(2-bromo-2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide
PubChem CID130665485
Molecular FormulaC7H7Br2F2N3O
Molecular Weight346.96 g/mol
Exact Mass344.89
IUPAC Name5-bromo-N-(2-bromo-2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCC(F)(F)Br)c1Br
InChIInChI=1S/C7H7Br2F2N3O/c1-14-5(8)4(2-13-14)6(15)12-3-7(9,10)11/h2H,3H2,1H3,(H,12,15)
InChIKeyQAMZTAZDXCGBTB-UHFFFAOYSA-N
XLogP1.90
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.96
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-bromo-2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-bromo-N-(2-bromo-2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide (CID 130665485) is 5-bromo-N-(2-bromo-2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-bromo-N-(2-bromo-2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-bromo-N-(2-bromo-2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide is Cn1ncc(C(=O)NCC(F)(F)Br)c1Br.
What is the InChIKey of 5-bromo-N-(2-bromo-2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is QAMZTAZDXCGBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br2F2N3O/c1-14-5(8)4(2-13-14)6(15)12-3-7(9,10)11/h2H,3H2,1H3,(H,12,15).
What are the key properties of 5-bromo-N-(2-bromo-2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide?
5-bromo-N-(2-bromo-2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 346.96 g/mol, XLogP of 1.90, 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-bromo-2,2-difluoroethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 130665485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).