6-(3-bromopropyl)-1,5-dimethyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one

C13H19BrN4O — CID 68809723

IUPAC6-(3-bromopropyl)-1,5-dimethyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)n(CCCBr)c(C)nc12
InChIInChI=1S/C13H19BrN4O/c1-4-6-10-11-12(17(3)16-10)13(19)18(8-5-7-14)9(2)15-11/h4-8H2,1-3H3
InChIKeyNZJZFUMBJADPFK-UHFFFAOYSA-N
MW327.23 g/mol
LogP2.18
Rot. Bonds5

About 6-(3-bromopropyl)-1,5-dimethyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one

6-(3-bromopropyl)-1,5-dimethyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 68809723) has the molecular formula C13H19BrN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is 6-(3-bromopropyl)-1,5-dimethyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(3-bromopropyl)-1,5-dimethyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one
PubChem CID68809723
Molecular FormulaC13H19BrN4O
Molecular Weight327.23 g/mol
Exact Mass326.07
IUPAC Name6-(3-bromopropyl)-1,5-dimethyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)n(CCCBr)c(C)nc12
InChIInChI=1S/C13H19BrN4O/c1-4-6-10-11-12(17(3)16-10)13(19)18(8-5-7-14)9(2)15-11/h4-8H2,1-3H3
InChIKeyNZJZFUMBJADPFK-UHFFFAOYSA-N
XLogP2.18
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-[3-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propyl]phenoxy]-2-methylbutanoic acid
CID 71095076
1,5-dimethyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135832631
ethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate
CID 59723894
calcium (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 10227805
potassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 23692123
(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate;[(1R)-1-phenylethyl]azanium
CID 159490583
(2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine
CID 10120466
3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine
CID 10209861
2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 10167926
2-[4-[3-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propylamino]phenoxy]-2-methylpropanoic acid
CID 59723923
(2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]amino]pyrrolidine-2-carboxylic acid
CID 101210394
1-methyl-6-(2-methylpiperazin-1-yl)sulfonyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 66922472

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromopropyl)-1,5-dimethyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-(3-bromopropyl)-1,5-dimethyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one (CID 68809723) is 6-(3-bromopropyl)-1,5-dimethyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-(3-bromopropyl)-1,5-dimethyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-(3-bromopropyl)-1,5-dimethyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one is CCCc1nn(C)c2c(=O)n(CCCBr)c(C)nc12.
What is the InChIKey of 6-(3-bromopropyl)-1,5-dimethyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NZJZFUMBJADPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O/c1-4-6-10-11-12(17(3)16-10)13(19)18(8-5-7-14)9(2)15-11/h4-8H2,1-3H3.
What are the key properties of 6-(3-bromopropyl)-1,5-dimethyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one?
6-(3-bromopropyl)-1,5-dimethyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 327.23 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromopropyl)-1,5-dimethyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 68809723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).