(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone

C13H11Br3N2O — CID 107977405

IUPAC(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone
SMILESCC(C)n1ncc(Br)c1C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H11Br3N2O/c1-7(2)18-12(11(16)6-17-18)13(19)8-3-9(14)5-10(15)4-8/h3-7H,1-2H3
InChIKeyUSJKLHVAFSYNJV-UHFFFAOYSA-N
MW450.96 g/mol
LogP4.98
Rot. Bonds3

About (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone (PubChem CID 107977405) has the molecular formula C13H11Br3N2O and a molecular weight of 450.96 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone
PubChem CID107977405
Molecular FormulaC13H11Br3N2O
Molecular Weight450.96 g/mol
Exact Mass447.84
IUPAC Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone
SMILESCC(C)n1ncc(Br)c1C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H11Br3N2O/c1-7(2)18-12(11(16)6-17-18)13(19)8-3-9(14)5-10(15)4-8/h3-7H,1-2H3
InChIKeyUSJKLHVAFSYNJV-UHFFFAOYSA-N
XLogP4.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.96
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-ethylphenyl)methanone
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(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4,5-dibromothiophen-2-yl)methanone
CID 115805300
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,3-diethylpyrazol-5-yl)methanone
CID 105130796
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1H-isoindol-5-yl)methanone
CID 114671265
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 105130889
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorothiophen-3-yl)methanone
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(4-bromo-1-propan-2-ylpyrazol-5-yl)-(5-ethylfuran-2-yl)methanone
CID 115805217
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone
CID 115805489
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 114671097
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one
CID 103455630
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one
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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone?
The IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone (CID 107977405) is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone is CC(C)n1ncc(Br)c1C(=O)c1cc(Br)cc(Br)c1.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone?
The InChIKey is USJKLHVAFSYNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br3N2O/c1-7(2)18-12(11(16)6-17-18)13(19)8-3-9(14)5-10(15)4-8/h3-7H,1-2H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone?
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone has a molecular weight of 450.96 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone is sourced from PubChem (CID 107977405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).