2,2-dibromo-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylcyclopropane-1-carboxamide

C12H17Br2N3O — CID 3645007

IUPAC2,2-dibromo-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylcyclopropane-1-carboxamide
SMILESCCn1ncc(CNC(=O)C2(C)CC2(Br)Br)c1C
InChIInChI=1S/C12H17Br2N3O/c1-4-17-8(2)9(6-16-17)5-15-10(18)11(3)7-12(11,13)14/h6H,4-5,7H2,1-3H3,(H,15,18)
InChIKeyJEHAFAMBLFGMDN-UHFFFAOYSA-N
MW379.10 g/mol
LogP2.72
Rot. Bonds4

About 2,2-dibromo-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylcyclopropane-1-carboxamide

2,2-dibromo-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 3645007) has the molecular formula C12H17Br2N3O and a molecular weight of 379.10 g/mol. Its IUPAC name is 2,2-dibromo-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dibromo-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylcyclopropane-1-carboxamide
PubChem CID3645007
Molecular FormulaC12H17Br2N3O
Molecular Weight379.10 g/mol
Exact Mass376.97
IUPAC Name2,2-dibromo-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylcyclopropane-1-carboxamide
SMILESCCn1ncc(CNC(=O)C2(C)CC2(Br)Br)c1C
InChIInChI=1S/C12H17Br2N3O/c1-4-17-8(2)9(6-16-17)5-15-10(18)11(3)7-12(11,13)14/h6H,4-5,7H2,1-3H3,(H,15,18)
InChIKeyJEHAFAMBLFGMDN-UHFFFAOYSA-N
XLogP2.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.10
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-methylcyclopropanecarboxamide
CID 4550191
2,2-dichloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-methylcyclopropanecarboxamide
CID 4433988
2,2-dibromo-1-methyl-N-[4-(5-methylpyrazol-1-yl)butyl]cyclopropane-1-carboxamide
CID 145967930
N~1~,N~3~-dimethyl-N~3~-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-beta-alaninamide
CID 91838775
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-dimethylpent-3-enamide
CID 126840047
N-((1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl)-2,2,2-trifluoroacetamide
CID 4437626
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide
CID 19288476
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19288477
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19288674
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide
CID 19290450
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19290451
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide
CID 19571755

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of 2,2-dibromo-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylcyclopropane-1-carboxamide (CID 3645007) is 2,2-dibromo-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dibromo-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dibromo-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylcyclopropane-1-carboxamide is CCn1ncc(CNC(=O)C2(C)CC2(Br)Br)c1C.
What is the InChIKey of 2,2-dibromo-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is JEHAFAMBLFGMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2N3O/c1-4-17-8(2)9(6-16-17)5-15-10(18)11(3)7-12(11,13)14/h6H,4-5,7H2,1-3H3,(H,15,18).
What are the key properties of 2,2-dibromo-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylcyclopropane-1-carboxamide?
2,2-dibromo-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 379.10 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 3645007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).