1,4,6-trimethyl-5-nitropyrazolo[3,4-b]pyridin-3-amine

C9H11N5O2 — CID 5299649

IUPAC1,4,6-trimethyl-5-nitropyrazolo[3,4-b]pyridin-3-amine
SMILESCc1nc2c(c(N)nn2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O2/c1-4-6-8(10)12-13(3)9(6)11-5(2)7(4)14(15)16/h1-3H3,(H2,10,12)
InChIKeyKYIZYSOAUSPUDI-UHFFFAOYSA-N
MW221.22 g/mol
LogP1.08
Rot. Bonds1

About 1,4,6-trimethyl-5-nitropyrazolo[3,4-b]pyridin-3-amine

1,4,6-trimethyl-5-nitropyrazolo[3,4-b]pyridin-3-amine (PubChem CID 5299649) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 1,4,6-trimethyl-5-nitropyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

Compound Name1,4,6-trimethyl-5-nitropyrazolo[3,4-b]pyridin-3-amine
PubChem CID5299649
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name1,4,6-trimethyl-5-nitropyrazolo[3,4-b]pyridin-3-amine
SMILESCc1nc2c(c(N)nn2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O2/c1-4-6-8(10)12-13(3)9(6)11-5(2)7(4)14(15)16/h1-3H3,(H2,10,12)
InChIKeyKYIZYSOAUSPUDI-UHFFFAOYSA-N
XLogP1.08
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 51.08
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,6-trimethyl-5-nitropyrazolo[3,4-b]pyridin-3-amine?
The IUPAC name of 1,4,6-trimethyl-5-nitropyrazolo[3,4-b]pyridin-3-amine (CID 5299649) is 1,4,6-trimethyl-5-nitropyrazolo[3,4-b]pyridin-3-amine.
What is the SMILES notation for 1,4,6-trimethyl-5-nitropyrazolo[3,4-b]pyridin-3-amine?
The canonical SMILES for 1,4,6-trimethyl-5-nitropyrazolo[3,4-b]pyridin-3-amine is Cc1nc2c(c(N)nn2C)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1,4,6-trimethyl-5-nitropyrazolo[3,4-b]pyridin-3-amine?
The InChIKey is KYIZYSOAUSPUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-4-6-8(10)12-13(3)9(6)11-5(2)7(4)14(15)16/h1-3H3,(H2,10,12).
What are the key properties of 1,4,6-trimethyl-5-nitropyrazolo[3,4-b]pyridin-3-amine?
1,4,6-trimethyl-5-nitropyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 221.22 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6-trimethyl-5-nitropyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 5299649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).