3-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C19H16N6O2 — CID 169410226

IUPAC3-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(Nc2ncnc3c2c(C)nn3-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H16N6O2/c1-12-3-5-14(6-4-12)22-18-17-13(2)23-24(19(17)21-11-20-18)15-7-9-16(10-8-15)25(26)27/h3-11H,1-2H3,(H,20,21,22)
InChIKeyMVDNMBYCEVSHHL-UHFFFAOYSA-N
MW360.38 g/mol
LogP4.08
Rot. Bonds4

About 3-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 169410226) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 3-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID169410226
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name3-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(Nc2ncnc3c2c(C)nn3-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H16N6O2/c1-12-3-5-14(6-4-12)22-18-17-13(2)23-24(19(17)21-11-20-18)15-7-9-16(10-8-15)25(26)27/h3-11H,1-2H3,(H,20,21,22)
InChIKeyMVDNMBYCEVSHHL-UHFFFAOYSA-N
XLogP4.08
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.08
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

N-(4-methylphenyl)-6-nitroquinazolin-4-amine
CID 127027330
4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 22531784
6-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532939
4-chloro-3-methyl-N-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626693
4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532829
N-(4-bromophenyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110434878
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532903
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
N-(3,5-dimethylphenyl)-1-(2-fluorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110435041
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490866
1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532835
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea
CID 162395682

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 169410226) is 3-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(Nc2ncnc3c2c(C)nn3-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MVDNMBYCEVSHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2/c1-12-3-5-14(6-4-12)22-18-17-13(2)23-24(19(17)21-11-20-18)15-7-9-16(10-8-15)25(26)27/h3-11H,1-2H3,(H,20,21,22).
What are the key properties of 3-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 360.38 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-methylphenyl)-1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 169410226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).