(4-bromo-3,5-dimethylpyrazol-1-yl)-(2,2-dibromo-1-methylcyclopropyl)methanone

C10H11Br3N2O — CID 4113414

IUPAC(4-bromo-3,5-dimethylpyrazol-1-yl)-(2,2-dibromo-1-methylcyclopropyl)methanone
SMILESCc1nn(C(=O)C2(C)CC2(Br)Br)c(C)c1Br
InChIInChI=1S/C10H11Br3N2O/c1-5-7(11)6(2)15(14-5)8(16)9(3)4-10(9,12)13/h4H2,1-3H3
InChIKeyNKXGLVVTNXQWRW-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.80
Rot. Bonds1

About (4-bromo-3,5-dimethylpyrazol-1-yl)-(2,2-dibromo-1-methylcyclopropyl)methanone

(4-bromo-3,5-dimethylpyrazol-1-yl)-(2,2-dibromo-1-methylcyclopropyl)methanone (PubChem CID 4113414) has the molecular formula C10H11Br3N2O and a molecular weight of 414.92 g/mol. Its IUPAC name is (4-bromo-3,5-dimethylpyrazol-1-yl)-(2,2-dibromo-1-methylcyclopropyl)methanone.

Molecular Properties

Compound Name(4-bromo-3,5-dimethylpyrazol-1-yl)-(2,2-dibromo-1-methylcyclopropyl)methanone
PubChem CID4113414
Molecular FormulaC10H11Br3N2O
Molecular Weight414.92 g/mol
Exact Mass411.84
IUPAC Name(4-bromo-3,5-dimethylpyrazol-1-yl)-(2,2-dibromo-1-methylcyclopropyl)methanone
SMILESCc1nn(C(=O)C2(C)CC2(Br)Br)c(C)c1Br
InChIInChI=1S/C10H11Br3N2O/c1-5-7(11)6(2)15(14-5)8(16)9(3)4-10(9,12)13/h4H2,1-3H3
InChIKeyNKXGLVVTNXQWRW-UHFFFAOYSA-N
XLogP3.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dibromo-N,1-dimethyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanecarboxamide
CID 4070351
1-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 615115
(2,2-Dibromo-1-methylcyclopropyl)-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methanone
CID 4053232
[(1R)-2,2-dibromo-1-methylcyclopropyl]-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methanone
CID 1748311
[(1S)-2,2-dibromo-1-methylcyclopropyl]-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methanone
CID 1748314
(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylpent-2-en-1-one
CID 11737327
(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-en-1-one
CID 101208560
(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)pent-2-en-1-one
CID 101229301
1-(4-Bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-4-nitrobutan-1-one
CID 102020444
1-(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
CID 57354855
(4-bromo-3,5-dimethylpyrazol-1-yl)-[(1R)-2,2-dibromo-1-methylcyclopropyl]methanone
CID 1748064
(4-bromo-3,5-dimethylpyrazol-1-yl)-[(1S)-2,2-dibromo-1-methylcyclopropyl]methanone
CID 1748066

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,5-dimethylpyrazol-1-yl)-(2,2-dibromo-1-methylcyclopropyl)methanone?
The IUPAC name of (4-bromo-3,5-dimethylpyrazol-1-yl)-(2,2-dibromo-1-methylcyclopropyl)methanone (CID 4113414) is (4-bromo-3,5-dimethylpyrazol-1-yl)-(2,2-dibromo-1-methylcyclopropyl)methanone.
What is the SMILES notation for (4-bromo-3,5-dimethylpyrazol-1-yl)-(2,2-dibromo-1-methylcyclopropyl)methanone?
The canonical SMILES for (4-bromo-3,5-dimethylpyrazol-1-yl)-(2,2-dibromo-1-methylcyclopropyl)methanone is Cc1nn(C(=O)C2(C)CC2(Br)Br)c(C)c1Br.
What is the InChIKey of (4-bromo-3,5-dimethylpyrazol-1-yl)-(2,2-dibromo-1-methylcyclopropyl)methanone?
The InChIKey is NKXGLVVTNXQWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br3N2O/c1-5-7(11)6(2)15(14-5)8(16)9(3)4-10(9,12)13/h4H2,1-3H3.
What are the key properties of (4-bromo-3,5-dimethylpyrazol-1-yl)-(2,2-dibromo-1-methylcyclopropyl)methanone?
(4-bromo-3,5-dimethylpyrazol-1-yl)-(2,2-dibromo-1-methylcyclopropyl)methanone has a molecular weight of 414.92 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,5-dimethylpyrazol-1-yl)-(2,2-dibromo-1-methylcyclopropyl)methanone is sourced from PubChem (CID 4113414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).