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

C13H12N6O2 — CID 60876176

IUPAC1-methyl-N-[(4-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCc3ccc([N+](=O)[O-])cc3)ncnc21
InChIInChI=1S/C13H12N6O2/c1-18-13-11(7-17-18)12(15-8-16-13)14-6-9-2-4-10(5-3-9)19(20)21/h2-5,7-8H,6H2,1H3,(H,14,15,16)
InChIKeyAMMZPIGFKMYTCZ-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.88
Rot. Bonds4

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

1-methyl-N-[(4-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 60876176) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 1-methyl-N-[(4-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-methyl-N-[(4-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID60876176
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name1-methyl-N-[(4-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCc3ccc([N+](=O)[O-])cc3)ncnc21
InChIInChI=1S/C13H12N6O2/c1-18-13-11(7-17-18)12(15-8-16-13)14-6-9-2-4-10(5-3-9)19(20)21/h2-5,7-8H,6H2,1H3,(H,14,15,16)
InChIKeyAMMZPIGFKMYTCZ-UHFFFAOYSA-N
XLogP1.88
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.88
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

1-N-[(4-nitrophenyl)methyl]-4-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidine-1,4-diamine
CID 67630616
6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine
CID 106192647
4-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]phenol
CID 47295068
1-methyl-N-(2-methyl-2-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 115663474
3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
N-(2,2-difluoroethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 79099379
N-benzyl-6-nitroquinazolin-4-amine
CID 5328027
5-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]thiophene-2-sulfonamide
CID 25315799
1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 171705345
N-[(4-bromo-2-chlorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 47446344
1-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 56815402
N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536861

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(4-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-methyl-N-[(4-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 60876176) is 1-methyl-N-[(4-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-methyl-N-[(4-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-methyl-N-[(4-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cn1ncc2c(NCc3ccc([N+](=O)[O-])cc3)ncnc21.
What is the InChIKey of 1-methyl-N-[(4-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is AMMZPIGFKMYTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c1-18-13-11(7-17-18)12(15-8-16-13)14-6-9-2-4-10(5-3-9)19(20)21/h2-5,7-8H,6H2,1H3,(H,14,15,16).
What are the key properties of 1-methyl-N-[(4-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-methyl-N-[(4-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 284.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(4-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 60876176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).