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

C13H11N5O3 — CID 135626430

IUPAC1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nn(C)c2c(=O)[nH]c(-c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C13H11N5O3/c1-7-10-11(17(2)16-7)13(19)15-12(14-10)8-3-5-9(6-4-8)18(20)21/h3-6H,1-2H3,(H,14,15,19)
InChIKeyXRFNWIDKRBAUKH-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.54
Rot. Bonds2

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

1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135626430) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is 1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135626430
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Name1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nn(C)c2c(=O)[nH]c(-c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C13H11N5O3/c1-7-10-11(17(2)16-7)13(19)15-12(14-10)8-3-5-9(6-4-8)18(20)21/h3-6H,1-2H3,(H,14,15,19)
InChIKeyXRFNWIDKRBAUKH-UHFFFAOYSA-N
XLogP1.54
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 677126
1-methyl-N-(2-methylphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 920251
N-(3,4-dimethylphenyl)-1-ethyl-4-nitro-1H-pyrazole-5-carboxamide
CID 1084302
2-amino-6-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749910
2-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 712435
N-(3,4-dimethylphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747514
N-benzyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747520
1-methyl-4-{[(E)-(2-nitrophenyl)methylidene]amino}-1H-pyrazole-5-carboxamide
CID 1915318
N-{4-[N-({4-nitro-1,3-dimethyl-1H-pyrazol-5-yl}carbonyl)ethanehydrazonoyl]phenyl}cyclopentanecarboxamide
CID 5433119
1,5-dimethyl-N-(4-methylbenzyl)-4-nitro-1H-pyrazole-3-carboxamide
CID 841163
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 999045
5-(4-Chloro-phenyl)-1,3-dimethyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626422

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135626430) is 1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is Cc1nn(C)c2c(=O)[nH]c(-c3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of 1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is XRFNWIDKRBAUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c1-7-10-11(17(2)16-7)13(19)15-12(14-10)8-3-5-9(6-4-8)18(20)21/h3-6H,1-2H3,(H,14,15,19).
What are the key properties of 1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 285.26 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135626430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).