5-(4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C13H11ClN4O — CID 135626422

IUPAC5-(4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nn(C)c2c(=O)[nH]c(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C13H11ClN4O/c1-7-10-11(18(2)17-7)13(19)16-12(15-10)8-3-5-9(14)6-4-8/h3-6H,1-2H3,(H,15,16,19)
InChIKeyIDUSBGMKESSXET-UHFFFAOYSA-N
MW274.71 g/mol
LogP2.29
Rot. Bonds1

About 5-(4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-(4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135626422) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135626422
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC Name5-(4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nn(C)c2c(=O)[nH]c(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C13H11ClN4O/c1-7-10-11(18(2)17-7)13(19)16-12(15-10)8-3-5-9(14)6-4-8/h3-6H,1-2H3,(H,15,16,19)
InChIKeyIDUSBGMKESSXET-UHFFFAOYSA-N
XLogP2.29
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135626422) is 5-(4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is Cc1nn(C)c2c(=O)[nH]c(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of 5-(4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is IDUSBGMKESSXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O/c1-7-10-11(18(2)17-7)13(19)16-12(15-10)8-3-5-9(14)6-4-8/h3-6H,1-2H3,(H,15,16,19).
What are the key properties of 5-(4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-(4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 274.71 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135626422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).