5-chloro-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C6H5ClN4O — CID 135741770

IUPAC5-chloro-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCn1ncc2nc(Cl)[nH]c(=O)c21
InChIInChI=1S/C6H5ClN4O/c1-11-4-3(2-8-11)9-6(7)10-5(4)12/h2H,1H3,(H,9,10,12)
InChIKeyHEVALVXRWWOOAZ-UHFFFAOYSA-N
MW184.59 g/mol
LogP0.31
Rot. Bonds

About 5-chloro-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-chloro-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135741770) has the molecular formula C6H5ClN4O and a molecular weight of 184.59 g/mol. Its IUPAC name is 5-chloro-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-chloro-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135741770
Molecular FormulaC6H5ClN4O
Molecular Weight184.59 g/mol
Exact Mass184.02
IUPAC Name5-chloro-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCn1ncc2nc(Cl)[nH]c(=O)c21
InChIInChI=1S/C6H5ClN4O/c1-11-4-3(2-8-11)9-6(7)10-5(4)12/h2H,1H3,(H,9,10,12)
InChIKeyHEVALVXRWWOOAZ-UHFFFAOYSA-N
XLogP0.31
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.59
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-chloro-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135741770) is 5-chloro-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-chloro-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-chloro-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is Cn1ncc2nc(Cl)[nH]c(=O)c21.
What is the InChIKey of 5-chloro-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HEVALVXRWWOOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4O/c1-11-4-3(2-8-11)9-6(7)10-5(4)12/h2H,1H3,(H,9,10,12).
What are the key properties of 5-chloro-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-chloro-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 184.59 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135741770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).