6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C12H12BrN7O — CID 137205782

IUPAC6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(N3CC(n4cc(Br)cn4)C3)nc21
InChIInChI=1S/C12H12BrN7O/c1-18-10-9(3-14-18)11(21)17-12(16-10)19-5-8(6-19)20-4-7(13)2-15-20/h2-4,8H,5-6H2,1H3,(H,16,17,21)
InChIKeyOTKXQSYPYGZXCJ-UHFFFAOYSA-N
MW350.18 g/mol
LogP0.68
Rot. Bonds2

About 6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137205782) has the molecular formula C12H12BrN7O and a molecular weight of 350.18 g/mol. Its IUPAC name is 6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137205782
Molecular FormulaC12H12BrN7O
Molecular Weight350.18 g/mol
Exact Mass349.03
IUPAC Name6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(N3CC(n4cc(Br)cn4)C3)nc21
InChIInChI=1S/C12H12BrN7O/c1-18-10-9(3-14-18)11(21)17-12(16-10)19-5-8(6-19)20-4-7(13)2-15-20/h2-4,8H,5-6H2,1H3,(H,16,17,21)
InChIKeyOTKXQSYPYGZXCJ-UHFFFAOYSA-N
XLogP0.68
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137209351
1-methyl-6-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137193673
1-methyl-6-(4-phenylpiperazin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 141390559
1-methyl-6-[3-(phenoxymethyl)azetidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 167753148
1-tert-butyl-6-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264676
6-[4-(3-isocyano-2-pyridinyl)piperazin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137145491
1-methyl-6-[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137226125
6-[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137097239
6-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137136400
1-tert-butyl-6-(3-pyrazol-1-ylpiperidin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261672
1-methyl-6-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137097230
2-[[1-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 137158972

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137205782) is 6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)[nH]c(N3CC(n4cc(Br)cn4)C3)nc21.
What is the InChIKey of 6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is OTKXQSYPYGZXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN7O/c1-18-10-9(3-14-18)11(21)17-12(16-10)19-5-8(6-19)20-4-7(13)2-15-20/h2-4,8H,5-6H2,1H3,(H,16,17,21).
What are the key properties of 6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 350.18 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137205782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).