5-(2-amino-4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C13H12ClN5O — CID 135626438

IUPAC5-(2-amino-4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nn(C)c2c(=O)[nH]c(-c3ccc(Cl)cc3N)nc12
InChIInChI=1S/C13H12ClN5O/c1-6-10-11(19(2)18-6)13(20)17-12(16-10)8-4-3-7(14)5-9(8)15/h3-5H,15H2,1-2H3,(H,16,17,20)
InChIKeyWCYQERUNPFJALR-UHFFFAOYSA-N
MW289.73 g/mol
LogP1.87
Rot. Bonds1

About 5-(2-amino-4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-(2-amino-4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135626438) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is 5-(2-amino-4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(2-amino-4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135626438
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC Name5-(2-amino-4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nn(C)c2c(=O)[nH]c(-c3ccc(Cl)cc3N)nc12
InChIInChI=1S/C13H12ClN5O/c1-6-10-11(19(2)18-6)13(20)17-12(16-10)8-4-3-7(14)5-9(8)15/h3-5H,15H2,1-2H3,(H,16,17,20)
InChIKeyWCYQERUNPFJALR-UHFFFAOYSA-N
XLogP1.87
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Chloro-phenyl)-1,3-dimethyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626422
5-(4-Amino-phenyl)-1,3-dimethyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626433
5-Benzyl-1-ethyl-3-methyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626435
1-Ethyl-3-methyl-5-phenyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626436
5-(3,4-Dichloro-phenyl)-1,3-dimethyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626440
1,3-Dimethyl-5-p-tolyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626444
1-methyl-5-phenyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135832627
N-(3-chlorophenyl)-1-methyl-4-{[(E)-phenylmethylidene]amino}-1H-pyrazole-5-carboxamide
CID 832383
N-(3-chlorophenyl)-2-(7-methyl-4-oxo-2-phenylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide
CID 20953601
5-(2-Amino-phenyl)-1,3-dimethyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626424
1,3-Dimethyl-5-(4-trifluoromethyl-phenyl)-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 136044159
N-(2-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl)methanesulfonamide
CID 136056129

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(2-amino-4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135626438) is 5-(2-amino-4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(2-amino-4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(2-amino-4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is Cc1nn(C)c2c(=O)[nH]c(-c3ccc(Cl)cc3N)nc12.
What is the InChIKey of 5-(2-amino-4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is WCYQERUNPFJALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O/c1-6-10-11(19(2)18-6)13(20)17-12(16-10)8-4-3-7(14)5-9(8)15/h3-5H,15H2,1-2H3,(H,16,17,20).
What are the key properties of 5-(2-amino-4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-(2-amino-4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 289.73 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-4-chlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135626438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).