3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole

C20H20N4O3 — CID 22136508

IUPAC3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole
SMILESCc1ccnc(/C=C/c2nn(C3CCCCO3)c3cc([N+](=O)[O-])ccc23)c1
InChIInChI=1S/C20H20N4O3/c1-14-9-10-21-15(12-14)5-8-18-17-7-6-16(24(25)26)13-19(17)23(22-18)20-4-2-3-11-27-20/h5-10,12-13,20H,2-4,11H2,1H3/b8-5+
InChIKeyZNVBOXRFUYCNED-VMPITWQZSA-N
MW364.41 g/mol
LogP4.52
Rot. Bonds4

About 3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole

3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole (PubChem CID 22136508) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole
PubChem CID22136508
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole
SMILESCc1ccnc(/C=C/c2nn(C3CCCCO3)c3cc([N+](=O)[O-])ccc23)c1
InChIInChI=1S/C20H20N4O3/c1-14-9-10-21-15(12-14)5-8-18-17-7-6-16(24(25)26)13-19(17)23(22-18)20-4-2-3-11-27-20/h5-10,12-13,20H,2-4,11H2,1H3/b8-5+
InChIKeyZNVBOXRFUYCNED-VMPITWQZSA-N
XLogP4.52
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.52
H-Bond Donors ≤ 50
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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Related Compounds

2-(4-Methylphenyl)-6-nitro-2H-indazole
CID 620060
Methyl-(5-nitro-indol-1-yl)-pyridin-4-yl-amine
CID 10635585
2-[(E)-2-(1-benzyl-4-pyridin-3-ylpyrazol-3-yl)ethenyl]-5-nitroquinoline
CID 6223912
2-(4-Methylphenyl)-4,6-dinitro-2H-indazole
CID 626844
(E)-6-iodo-3-(2-(pyridin-2-yl)vinyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole
CID 16726367
3-[(1E)-2-(2-Pyridinyl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-6-amine
CID 58636017
6-Nitro-3-((1E)-2-(2-pyridinyl)ethenyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole
CID 68898896
3-(4-fluorophenyl)-1-(oxan-2-yl)-5-[(E)-2-pyridin-4-ylethenyl]indazole
CID 22479729
3-(4-Fluorophenyl)-1-(oxan-2-yl)-5-(1-pyridin-2-ylethenyl)indazole
CID 22480116
3-(4-Fluorophenyl)-1-(oxan-4-yl)pyrazolo[4,3-c]pyridine
CID 45111279
6-fluoro-1-methyl-5-nitro-3-[(E)-2-pyridin-3-ylethenyl]indazole
CID 60034789
1-((5-fluoropyridin-2-yl)methyl)-4-nitro-3-vinyl-1H-indazole
CID 67259856

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole?
The IUPAC name of 3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole (CID 22136508) is 3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole.
What is the SMILES notation for 3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole?
The canonical SMILES for 3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole is Cc1ccnc(/C=C/c2nn(C3CCCCO3)c3cc([N+](=O)[O-])ccc23)c1.
What is the InChIKey of 3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole?
The InChIKey is ZNVBOXRFUYCNED-VMPITWQZSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-14-9-10-21-15(12-14)5-8-18-17-7-6-16(24(25)26)13-19(17)23(22-18)20-4-2-3-11-27-20/h5-10,12-13,20H,2-4,11H2,1H3/b8-5+.
What are the key properties of 3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole?
3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole has a molecular weight of 364.41 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole is sourced from PubChem (CID 22136508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).