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

C13H10Cl2N4O — CID 135626440

IUPAC5-(3,4-dichlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nn(C)c2c(=O)[nH]c(-c3ccc(Cl)c(Cl)c3)nc12
InChIInChI=1S/C13H10Cl2N4O/c1-6-10-11(19(2)18-6)13(20)17-12(16-10)7-3-4-8(14)9(15)5-7/h3-5H,1-2H3,(H,16,17,20)
InChIKeyDJGQRLLDMDZTHC-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.94
Rot. Bonds1

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

5-(3,4-dichlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135626440) has the molecular formula C13H10Cl2N4O and a molecular weight of 309.16 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135626440
Molecular FormulaC13H10Cl2N4O
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name5-(3,4-dichlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nn(C)c2c(=O)[nH]c(-c3ccc(Cl)c(Cl)c3)nc12
InChIInChI=1S/C13H10Cl2N4O/c1-6-10-11(19(2)18-6)13(20)17-12(16-10)7-3-4-8(14)9(15)5-7/h3-5H,1-2H3,(H,16,17,20)
InChIKeyDJGQRLLDMDZTHC-UHFFFAOYSA-N
XLogP2.94
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-Chlorobenzyl)-3-isopropyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135418212
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-(2-Amino-4-chloro-phenyl)-1,3-dimethyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626438
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
2-amino-5-[(3,4-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749915
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
3-(4-Chlorophenyl)-5-methyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 137226430

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(3,4-dichlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135626440) is 5-(3,4-dichlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(3,4-dichlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is Cc1nn(C)c2c(=O)[nH]c(-c3ccc(Cl)c(Cl)c3)nc12.
What is the InChIKey of 5-(3,4-dichlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is DJGQRLLDMDZTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4O/c1-6-10-11(19(2)18-6)13(20)17-12(16-10)7-3-4-8(14)9(15)5-7/h3-5H,1-2H3,(H,16,17,20).
What are the key properties of 5-(3,4-dichlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-(3,4-dichlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 309.16 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135626440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).