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

C21H22N4O3 — CID 142912711

IUPAC3-[2-(4-ethyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole
SMILESCCc1ccnc(C=Cc2nn(C3CCCCO3)c3cc([N+](=O)[O-])ccc23)c1
InChIInChI=1S/C21H22N4O3/c1-2-15-10-11-22-16(13-15)6-9-19-18-8-7-17(25(26)27)14-20(18)24(23-19)21-5-3-4-12-28-21/h6-11,13-14,21H,2-5,12H2,1H3
InChIKeyBMRSPYMBTQODIB-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.77
Rot. Bonds5

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

3-[2-(4-ethyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole (PubChem CID 142912711) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[2-(4-ethyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name3-[2-(4-ethyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole
PubChem CID142912711
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-[2-(4-ethyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole
SMILESCCc1ccnc(C=Cc2nn(C3CCCCO3)c3cc([N+](=O)[O-])ccc23)c1
InChIInChI=1S/C21H22N4O3/c1-2-15-10-11-22-16(13-15)6-9-19-18-8-7-17(25(26)27)14-20(18)24(23-19)21-5-3-4-12-28-21/h6-11,13-14,21H,2-5,12H2,1H3
InChIKeyBMRSPYMBTQODIB-UHFFFAOYSA-N
XLogP4.77
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.77
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-[2-(4-ethyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole?
The IUPAC name of 3-[2-(4-ethyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole (CID 142912711) is 3-[2-(4-ethyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole.
What is the SMILES notation for 3-[2-(4-ethyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole?
The canonical SMILES for 3-[2-(4-ethyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole is CCc1ccnc(C=Cc2nn(C3CCCCO3)c3cc([N+](=O)[O-])ccc23)c1.
What is the InChIKey of 3-[2-(4-ethyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole?
The InChIKey is BMRSPYMBTQODIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-2-15-10-11-22-16(13-15)6-9-19-18-8-7-17(25(26)27)14-20(18)24(23-19)21-5-3-4-12-28-21/h6-11,13-14,21H,2-5,12H2,1H3.
What are the key properties of 3-[2-(4-ethyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole?
3-[2-(4-ethyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole has a molecular weight of 378.43 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole is sourced from PubChem (CID 142912711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).