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

C12H9N5O3S — CID 135577997

IUPAC3-methylsulfanyl-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2ccc([N+](=O)[O-])cc2)c2nc[nH]c(=O)c12
InChIInChI=1S/C12H9N5O3S/c1-21-12-9-10(13-6-14-11(9)18)16(15-12)7-2-4-8(5-3-7)17(19)20/h2-6H,1H3,(H,13,14,18)
InChIKeyUIIDBFRCWYYMKD-UHFFFAOYSA-N
MW303.30 g/mol
LogP1.74
Rot. Bonds3

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

3-methylsulfanyl-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135577997) has the molecular formula C12H9N5O3S and a molecular weight of 303.30 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135577997
Molecular FormulaC12H9N5O3S
Molecular Weight303.30 g/mol
Exact Mass303.04
IUPAC Name3-methylsulfanyl-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2ccc([N+](=O)[O-])cc2)c2nc[nH]c(=O)c12
InChIInChI=1S/C12H9N5O3S/c1-21-12-9-10(13-6-14-11(9)18)16(15-12)7-2-4-8(5-3-7)17(19)20/h2-6H,1H3,(H,13,14,18)
InChIKeyUIIDBFRCWYYMKD-UHFFFAOYSA-N
XLogP1.74
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 169410226
3-[(4-nitrophenyl)methyl]-7H-purin-6-one
CID 15741988
5-methyl-1-(4-nitrophenyl)pyrazol-3-amine
CID 50999869
3-methyl-11-(4-nitrophenyl)-5-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 11538564
6-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3H-furo[2,3-d]pyrimidin-4-one
CID 34820535
1-(2-hydroxyethyl)-3-nitro-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135523803
5-amino-3-(3-nitrophenyl)-1-propan-2-ylpyrazole-4-carboxamide;3-(3-nitrophenyl)-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 157452566
7-nitro-1-(4-nitrophenyl)-5H-triazolo[4,5-c]pyridin-4-one
CID 137234356
8-(4-nitrophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 135789665
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065
4-amino-5-[(4-nitrophenyl)methylideneamino]-1H-pyrimidin-6-one
CID 135412518
3-(4-methylphenyl)-1-(4-nitrophenyl)indazole
CID 10215228

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-methylsulfanyl-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135577997) is 3-methylsulfanyl-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-methylsulfanyl-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-methylsulfanyl-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CSc1nn(-c2ccc([N+](=O)[O-])cc2)c2nc[nH]c(=O)c12.
What is the InChIKey of 3-methylsulfanyl-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is UIIDBFRCWYYMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3S/c1-21-12-9-10(13-6-14-11(9)18)16(15-12)7-2-4-8(5-3-7)17(19)20/h2-6H,1H3,(H,13,14,18).
What are the key properties of 3-methylsulfanyl-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-methylsulfanyl-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 303.30 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135577997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).