1,3-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazolo[5,4-b]pyridin-5-amine

C13H13N5O2S — CID 60811426

IUPAC1,3-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazolo[5,4-b]pyridin-5-amine
SMILESCc1nn(C)c2ncc(NCc3csc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C13H13N5O2S/c1-8-11-4-10(6-15-13(11)17(2)16-8)14-5-9-3-12(18(19)20)21-7-9/h3-4,6-7,14H,5H2,1-2H3
InChIKeyQLUTYFNCEPJUHX-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.86
Rot. Bonds4

About 1,3-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazolo[5,4-b]pyridin-5-amine

1,3-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazolo[5,4-b]pyridin-5-amine (PubChem CID 60811426) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 1,3-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazolo[5,4-b]pyridin-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazolo[5,4-b]pyridin-5-amine
PubChem CID60811426
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name1,3-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazolo[5,4-b]pyridin-5-amine
SMILESCc1nn(C)c2ncc(NCc3csc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C13H13N5O2S/c1-8-11-4-10(6-15-13(11)17(2)16-8)14-5-9-3-12(18(19)20)21-7-9/h3-4,6-7,14H,5H2,1-2H3
InChIKeyQLUTYFNCEPJUHX-UHFFFAOYSA-N
XLogP2.86
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazolo[5,4-b]pyridin-5-amine?
The IUPAC name of 1,3-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazolo[5,4-b]pyridin-5-amine (CID 60811426) is 1,3-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazolo[5,4-b]pyridin-5-amine.
What is the SMILES notation for 1,3-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazolo[5,4-b]pyridin-5-amine?
The canonical SMILES for 1,3-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazolo[5,4-b]pyridin-5-amine is Cc1nn(C)c2ncc(NCc3csc([N+](=O)[O-])c3)cc12.
What is the InChIKey of 1,3-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazolo[5,4-b]pyridin-5-amine?
The InChIKey is QLUTYFNCEPJUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-8-11-4-10(6-15-13(11)17(2)16-8)14-5-9-3-12(18(19)20)21-7-9/h3-4,6-7,14H,5H2,1-2H3.
What are the key properties of 1,3-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazolo[5,4-b]pyridin-5-amine?
1,3-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazolo[5,4-b]pyridin-5-amine has a molecular weight of 303.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazolo[5,4-b]pyridin-5-amine is sourced from PubChem (CID 60811426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).