2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methylideneamino]acetamide

C13H14Br2F2N6O — CID 4772358

IUPAC2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methylideneamino]acetamide
SMILESCCn1ncc(Br)c1C=NNC(=O)Cn1nc(C(F)F)c(Br)c1C
InChIInChI=1S/C13H14Br2F2N6O/c1-3-22-9(8(14)4-19-22)5-18-20-10(24)6-23-7(2)11(15)12(21-23)13(16)17/h4-5,13H,3,6H2,1-2H3,(H,20,24)
InChIKeyLSUYQQFRSUAEFL-UHFFFAOYSA-N
MW468.10 g/mol
LogP3.02
Rot. Bonds6

About 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methylideneamino]acetamide

2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methylideneamino]acetamide (PubChem CID 4772358) has the molecular formula C13H14Br2F2N6O and a molecular weight of 468.10 g/mol. Its IUPAC name is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methylideneamino]acetamide
PubChem CID4772358
Molecular FormulaC13H14Br2F2N6O
Molecular Weight468.10 g/mol
Exact Mass465.96
IUPAC Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methylideneamino]acetamide
SMILESCCn1ncc(Br)c1C=NNC(=O)Cn1nc(C(F)F)c(Br)c1C
InChIInChI=1S/C13H14Br2F2N6O/c1-3-22-9(8(14)4-19-22)5-18-20-10(24)6-23-7(2)11(15)12(21-23)13(16)17/h4-5,13H,3,6H2,1-2H3,(H,20,24)
InChIKeyLSUYQQFRSUAEFL-UHFFFAOYSA-N
XLogP3.02
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.10
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-1-(4-methyl-1H-pyrazol-1-yl)ethanone
CID 4770341
2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-[1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)ethyl]propanamide
CID 17020970
(2R)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide
CID 51390078
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(1,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 4771577
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
CID 1001514
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methylpropanamide
CID 4769925
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
CID 4770048
2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)propanamide
CID 4770131
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide
CID 4770174
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylpropanamide
CID 4770263
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
CID 4770342
2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-(1,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 4770372

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methylideneamino]acetamide?
The IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methylideneamino]acetamide (CID 4772358) is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methylideneamino]acetamide is CCn1ncc(Br)c1C=NNC(=O)Cn1nc(C(F)F)c(Br)c1C.
What is the InChIKey of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methylideneamino]acetamide?
The InChIKey is LSUYQQFRSUAEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2F2N6O/c1-3-22-9(8(14)4-19-22)5-18-20-10(24)6-23-7(2)11(15)12(21-23)13(16)17/h4-5,13H,3,6H2,1-2H3,(H,20,24).
What are the key properties of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methylideneamino]acetamide?
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methylideneamino]acetamide has a molecular weight of 468.10 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methylideneamino]acetamide is sourced from PubChem (CID 4772358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).