3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one

C9H11BrF2N2O — CID 112574212

IUPAC3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
SMILESCCn1nc(C)c(Br)c1CC(=O)C(F)F
InChIInChI=1S/C9H11BrF2N2O/c1-3-14-6(4-7(15)9(11)12)8(10)5(2)13-14/h9H,3-4H2,1-2H3
InChIKeyJUVBSFJHQAIPAF-UHFFFAOYSA-N
MW281.10 g/mol
LogP2.35
Rot. Bonds4

About 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one

3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one (PubChem CID 112574212) has the molecular formula C9H11BrF2N2O and a molecular weight of 281.10 g/mol. Its IUPAC name is 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one.

Molecular Properties

Compound Name3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
PubChem CID112574212
Molecular FormulaC9H11BrF2N2O
Molecular Weight281.10 g/mol
Exact Mass280.00
IUPAC Name3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
SMILESCCn1nc(C)c(Br)c1CC(=O)C(F)F
InChIInChI=1S/C9H11BrF2N2O/c1-3-14-6(4-7(15)9(11)12)8(10)5(2)13-14/h9H,3-4H2,1-2H3
InChIKeyJUVBSFJHQAIPAF-UHFFFAOYSA-N
XLogP2.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.10
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one?
The IUPAC name of 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one (CID 112574212) is 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one.
What is the SMILES notation for 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one?
The canonical SMILES for 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one is CCn1nc(C)c(Br)c1CC(=O)C(F)F.
What is the InChIKey of 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one?
The InChIKey is JUVBSFJHQAIPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF2N2O/c1-3-14-6(4-7(15)9(11)12)8(10)5(2)13-14/h9H,3-4H2,1-2H3.
What are the key properties of 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one?
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one has a molecular weight of 281.10 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one is sourced from PubChem (CID 112574212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).