1-methyl-5-nitro-3-(2-propan-2-yloxy-4-pyridinyl)indazole

C16H16N4O3 — CID 58371938

IUPAC1-methyl-5-nitro-3-(2-propan-2-yloxy-4-pyridinyl)indazole
SMILESCC(C)Oc1cc(-c2nn(C)c3ccc([N+](=O)[O-])cc23)ccn1
InChIInChI=1S/C16H16N4O3/c1-10(2)23-15-8-11(6-7-17-15)16-13-9-12(20(21)22)4-5-14(13)19(3)18-16/h4-10H,1-3H3
InChIKeyVBASDQWQPHLJPS-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.33
Rot. Bonds4

About 1-methyl-5-nitro-3-(2-propan-2-yloxy-4-pyridinyl)indazole

1-methyl-5-nitro-3-(2-propan-2-yloxy-4-pyridinyl)indazole (PubChem CID 58371938) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-methyl-5-nitro-3-(2-propan-2-yloxy-4-pyridinyl)indazole.

Molecular Properties

Compound Name1-methyl-5-nitro-3-(2-propan-2-yloxy-4-pyridinyl)indazole
PubChem CID58371938
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name1-methyl-5-nitro-3-(2-propan-2-yloxy-4-pyridinyl)indazole
SMILESCC(C)Oc1cc(-c2nn(C)c3ccc([N+](=O)[O-])cc23)ccn1
InChIInChI=1S/C16H16N4O3/c1-10(2)23-15-8-11(6-7-17-15)16-13-9-12(20(21)22)4-5-14(13)19(3)18-16/h4-10H,1-3H3
InChIKeyVBASDQWQPHLJPS-UHFFFAOYSA-N
XLogP3.33
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.33
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-methoxyethanol;3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-5-nitroindazole;5-(1-methyl-5-nitroindazol-3-yl)-1H-pyridin-2-one
CID 161004671
5-(2-methoxy-4-pyridinyl)-2-methyl-6-(5-nitro-2-phenoxyphenyl)pyridazin-3-one
CID 140623706
trimethyl-[2-[(5-nitro-3-pyridin-4-ylindazol-1-yl)methoxy]ethyl]silane
CID 68672964
9-methoxy-3,6-dinitrocarbazole
CID 155908521
2-(difluoromethoxy)-4-nitropyridine
CID 130836809
5-nitro-3-phenylindazol-1-amine
CID 134910169
2-(3,6-dinitrocarbazol-9-yl)propanoic acid
CID 54237838
2-methyl-4-(4-nitrophenyl)phthalazin-1-one
CID 19957132
3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole
CID 22479987
3-(5-chlorothiophen-2-yl)-5-nitro-1-propan-2-ylindazole
CID 155672857
[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-5-nitroindazol-1-yl]thallium
CID 163685778
1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 12666513

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-nitro-3-(2-propan-2-yloxy-4-pyridinyl)indazole?
The IUPAC name of 1-methyl-5-nitro-3-(2-propan-2-yloxy-4-pyridinyl)indazole (CID 58371938) is 1-methyl-5-nitro-3-(2-propan-2-yloxy-4-pyridinyl)indazole.
What is the SMILES notation for 1-methyl-5-nitro-3-(2-propan-2-yloxy-4-pyridinyl)indazole?
The canonical SMILES for 1-methyl-5-nitro-3-(2-propan-2-yloxy-4-pyridinyl)indazole is CC(C)Oc1cc(-c2nn(C)c3ccc([N+](=O)[O-])cc23)ccn1.
What is the InChIKey of 1-methyl-5-nitro-3-(2-propan-2-yloxy-4-pyridinyl)indazole?
The InChIKey is VBASDQWQPHLJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-10(2)23-15-8-11(6-7-17-15)16-13-9-12(20(21)22)4-5-14(13)19(3)18-16/h4-10H,1-3H3.
What are the key properties of 1-methyl-5-nitro-3-(2-propan-2-yloxy-4-pyridinyl)indazole?
1-methyl-5-nitro-3-(2-propan-2-yloxy-4-pyridinyl)indazole has a molecular weight of 312.33 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitro-3-(2-propan-2-yloxy-4-pyridinyl)indazole is sourced from PubChem (CID 58371938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).