(2,2-dibromo-1-methylcyclopropyl)-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methanone

C10H9Br2F3N2O — CID 4053232

IUPAC(2,2-dibromo-1-methylcyclopropyl)-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESCc1cc(C(F)(F)F)nn1C(=O)C1(C)CC1(Br)Br
InChIInChI=1S/C10H9Br2F3N2O/c1-5-3-6(10(13,14)15)16-17(5)7(18)8(2)4-9(8,11)12/h3H,4H2,1-2H3
InChIKeyMDIMNDRPLHRYOM-UHFFFAOYSA-N
MW390.00 g/mol
LogP3.75
Rot. Bonds1

About (2,2-dibromo-1-methylcyclopropyl)-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methanone

(2,2-dibromo-1-methylcyclopropyl)-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methanone (PubChem CID 4053232) has the molecular formula C10H9Br2F3N2O and a molecular weight of 390.00 g/mol. Its IUPAC name is (2,2-dibromo-1-methylcyclopropyl)-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(2,2-dibromo-1-methylcyclopropyl)-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methanone
PubChem CID4053232
Molecular FormulaC10H9Br2F3N2O
Molecular Weight390.00 g/mol
Exact Mass387.90
IUPAC Name(2,2-dibromo-1-methylcyclopropyl)-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESCc1cc(C(F)(F)F)nn1C(=O)C1(C)CC1(Br)Br
InChIInChI=1S/C10H9Br2F3N2O/c1-5-3-6(10(13,14)15)16-17(5)7(18)8(2)4-9(8,11)12/h3H,4H2,1-2H3
InChIKeyMDIMNDRPLHRYOM-UHFFFAOYSA-N
XLogP3.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.00
LogP ≤ 53.75
H-Bond Donors ≤ 50
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 (2,2-dibromo-1-methylcyclopropyl)-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methanone?
The IUPAC name of (2,2-dibromo-1-methylcyclopropyl)-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methanone (CID 4053232) is (2,2-dibromo-1-methylcyclopropyl)-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methanone.
What is the SMILES notation for (2,2-dibromo-1-methylcyclopropyl)-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methanone?
The canonical SMILES for (2,2-dibromo-1-methylcyclopropyl)-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methanone is Cc1cc(C(F)(F)F)nn1C(=O)C1(C)CC1(Br)Br.
What is the InChIKey of (2,2-dibromo-1-methylcyclopropyl)-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methanone?
The InChIKey is MDIMNDRPLHRYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2F3N2O/c1-5-3-6(10(13,14)15)16-17(5)7(18)8(2)4-9(8,11)12/h3H,4H2,1-2H3.
What are the key properties of (2,2-dibromo-1-methylcyclopropyl)-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methanone?
(2,2-dibromo-1-methylcyclopropyl)-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methanone has a molecular weight of 390.00 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dibromo-1-methylcyclopropyl)-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methanone is sourced from PubChem (CID 4053232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).