1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one

C9H11BrF2N2O — CID 130648385

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one
SMILESCC(C)n1ncc(Br)c1C(=O)C(C)(F)F
InChIInChI=1S/C9H11BrF2N2O/c1-5(2)14-7(6(10)4-13-14)8(15)9(3,11)12/h4-5H,1-3H3
InChIKeyNRPYURGUOFQFCL-UHFFFAOYSA-N
MW281.10 g/mol
LogP3.06
Rot. Bonds3

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one (PubChem CID 130648385) has the molecular formula C9H11BrF2N2O and a molecular weight of 281.10 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one
PubChem CID130648385
Molecular FormulaC9H11BrF2N2O
Molecular Weight281.10 g/mol
Exact Mass280.00
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one
SMILESCC(C)n1ncc(Br)c1C(=O)C(C)(F)F
InChIInChI=1S/C9H11BrF2N2O/c1-5(2)14-7(6(10)4-13-14)8(15)9(3,11)12/h4-5H,1-3H3
InChIKeyNRPYURGUOFQFCL-UHFFFAOYSA-N
XLogP3.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.10
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(dimethylamino)-2-ethylbutan-1-one
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(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone
CID 107977405
(4-bromo-1-propan-2-ylpyrazol-5-yl)-cyclopropylmethanone
CID 114639277
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one
CID 103455630
3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114668506
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methylcyclopentyl)methanone
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CID 114669872
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-methyl-3-(methylamino)propan-1-one
CID 114670019
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclopentyl)methanone
CID 115805221
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-ethylphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one (CID 130648385) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one is CC(C)n1ncc(Br)c1C(=O)C(C)(F)F.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one?
The InChIKey is NRPYURGUOFQFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF2N2O/c1-5(2)14-7(6(10)4-13-14)8(15)9(3,11)12/h4-5H,1-3H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one has a molecular weight of 281.10 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one is sourced from PubChem (CID 130648385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).