1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-2-nitrobenzene-1,4-diamine

C19H17N7O2 — CID 160581005

IUPAC1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-2-nitrobenzene-1,4-diamine
SMILESCNc1ccc(Nc2ncc(C)c(-c3cnn4ccccc34)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N7O2/c1-12-10-21-19(23-13-6-7-15(20-2)17(9-13)26(27)28)24-18(12)14-11-22-25-8-4-3-5-16(14)25/h3-11,20H,1-2H3,(H,21,23,24)
InChIKeyYWPVMASBAKFOAU-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.79
Rot. Bonds5

About 1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-2-nitrobenzene-1,4-diamine

1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-2-nitrobenzene-1,4-diamine (PubChem CID 160581005) has the molecular formula C19H17N7O2 and a molecular weight of 375.39 g/mol. Its IUPAC name is 1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-2-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-2-nitrobenzene-1,4-diamine
PubChem CID160581005
Molecular FormulaC19H17N7O2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Name1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-2-nitrobenzene-1,4-diamine
SMILESCNc1ccc(Nc2ncc(C)c(-c3cnn4ccccc34)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N7O2/c1-12-10-21-19(23-13-6-7-15(20-2)17(9-13)26(27)28)24-18(12)14-11-22-25-8-4-3-5-16(14)25/h3-11,20H,1-2H3,(H,21,23,24)
InChIKeyYWPVMASBAKFOAU-UHFFFAOYSA-N
XLogP3.79
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-2-nitrobenzene-1,4-diamine?
The IUPAC name of 1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-2-nitrobenzene-1,4-diamine (CID 160581005) is 1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-2-nitrobenzene-1,4-diamine.
What is the SMILES notation for 1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-2-nitrobenzene-1,4-diamine?
The canonical SMILES for 1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-2-nitrobenzene-1,4-diamine is CNc1ccc(Nc2ncc(C)c(-c3cnn4ccccc34)n2)cc1[N+](=O)[O-].
What is the InChIKey of 1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-2-nitrobenzene-1,4-diamine?
The InChIKey is YWPVMASBAKFOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O2/c1-12-10-21-19(23-13-6-7-15(20-2)17(9-13)26(27)28)24-18(12)14-11-22-25-8-4-3-5-16(14)25/h3-11,20H,1-2H3,(H,21,23,24).
What are the key properties of 1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-2-nitrobenzene-1,4-diamine?
1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-2-nitrobenzene-1,4-diamine has a molecular weight of 375.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 160581005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).