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

C20H20N4O3 — CID 69354503

IUPAC3-[2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole
SMILESCc1ccnc(C=Cc2nn(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
InChIKeyZNVBOXRFUYCNED-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.52
Rot. Bonds4

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

3-[2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole (PubChem CID 69354503) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-[2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name3-[2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole
PubChem CID69354503
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name3-[2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole
SMILESCc1ccnc(C=Cc2nn(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
InChIKeyZNVBOXRFUYCNED-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole?
The IUPAC name of 3-[2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole (CID 69354503) is 3-[2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole.
What is the SMILES notation for 3-[2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole?
The canonical SMILES for 3-[2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole is Cc1ccnc(C=Cc2nn(C3CCCCO3)c3cc([N+](=O)[O-])ccc23)c1.
What is the InChIKey of 3-[2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole?
The InChIKey is ZNVBOXRFUYCNED-UHFFFAOYSA-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.
What are the key properties of 3-[2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole?
3-[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-[2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole is sourced from PubChem (CID 69354503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).