2-(5-bromo-2-pyridinyl)-5-(difluoromethyl)-1H-pyrazol-3-one

C9H6BrF2N3O — CID 66022981

IUPAC2-(5-bromo-2-pyridinyl)-5-(difluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)F)[nH]n1-c1ccc(Br)cn1
InChIInChI=1S/C9H6BrF2N3O/c10-5-1-2-7(13-4-5)15-8(16)3-6(14-15)9(11)12/h1-4,9,14H
InChIKeyCCUKYDWBQWZZJH-UHFFFAOYSA-N
MW290.07 g/mol
LogP2.26
Rot. Bonds2

About 2-(5-bromo-2-pyridinyl)-5-(difluoromethyl)-1H-pyrazol-3-one

2-(5-bromo-2-pyridinyl)-5-(difluoromethyl)-1H-pyrazol-3-one (PubChem CID 66022981) has the molecular formula C9H6BrF2N3O and a molecular weight of 290.07 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-5-(difluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-5-(difluoromethyl)-1H-pyrazol-3-one
PubChem CID66022981
Molecular FormulaC9H6BrF2N3O
Molecular Weight290.07 g/mol
Exact Mass288.97
IUPAC Name2-(5-bromo-2-pyridinyl)-5-(difluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)F)[nH]n1-c1ccc(Br)cn1
InChIInChI=1S/C9H6BrF2N3O/c10-5-1-2-7(13-4-5)15-8(16)3-6(14-15)9(11)12/h1-4,9,14H
InChIKeyCCUKYDWBQWZZJH-UHFFFAOYSA-N
XLogP2.26
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.07
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazol-3-one
CID 66022773
2-(5-bromo-2-pyridinyl)-5-(methoxymethyl)-1H-pyrazol-3-one
CID 66022568
2-(2-bromophenyl)-5-(difluoromethyl)-1H-pyrazol-3-one
CID 66020869
5-(difluoromethyl)-2-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-3-one
CID 66021669
2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazole-3-thione
CID 65349474
5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one
CID 66021883
5-cyclopropyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one
CID 66021881
2-(5-bromo-2-pyridinyl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one
CID 59603707
1-(5-bromo-2-pyridinyl)-3-fluoropyrrolidin-2-one
CID 66678634
3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103551956
2-(5-bromo-2-pyridinyl)-5-(methoxymethyl)-1H-pyrazole-3-thione
CID 65349520
1-(5-bromo-2-pyridinyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde
CID 65347510

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-5-(difluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-5-(difluoromethyl)-1H-pyrazol-3-one (CID 66022981) is 2-(5-bromo-2-pyridinyl)-5-(difluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-5-(difluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-5-(difluoromethyl)-1H-pyrazol-3-one is O=c1cc(C(F)F)[nH]n1-c1ccc(Br)cn1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-5-(difluoromethyl)-1H-pyrazol-3-one?
The InChIKey is CCUKYDWBQWZZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2N3O/c10-5-1-2-7(13-4-5)15-8(16)3-6(14-15)9(11)12/h1-4,9,14H.
What are the key properties of 2-(5-bromo-2-pyridinyl)-5-(difluoromethyl)-1H-pyrazol-3-one?
2-(5-bromo-2-pyridinyl)-5-(difluoromethyl)-1H-pyrazol-3-one has a molecular weight of 290.07 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-5-(difluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66022981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).