4-methyl-5-nitro-1H-indazole;4-methyl-5-nitro-1-(oxan-2-yl)indazole;4-methyl-1-(oxan-2-yl)indazol-5-amine

C34H39N9O6 — CID 162180164

IUPAC4-methyl-5-nitro-1H-indazole;4-methyl-5-nitro-1-(oxan-2-yl)indazole;4-methyl-1-(oxan-2-yl)indazol-5-amine
SMILESCc1c(N)ccc2c1cnn2C1CCCCO1.Cc1c([N+](=O)[O-])ccc2[nH]ncc12.Cc1c([N+](=O)[O-])ccc2c1cnn2C1CCCCO1
InChIInChI=1S/C13H15N3O3.C13H17N3O.C8H7N3O2/c1-9-10-8-14-15(13-4-2-3-7-19-13)12(10)6-5-11(9)16(17)18;1-9-10-8-15-16(12(10)6-5-11(9)14)13-4-2-3-7-17-13;1-5-6-4-9-10-7(6)2-3-8(5)11(12)13/h5-6,8,13H,2-4,7H2,1H3;5-6,8,13H,2-4,7,14H2,1H3;2-4H,1H3,(H,9,10)
InChIKeyZOXJQFLVZUCQRJ-UHFFFAOYSA-N
MW669.74 g/mol
LogP7.36
Rot. Bonds4

About 4-methyl-5-nitro-1H-indazole;4-methyl-5-nitro-1-(oxan-2-yl)indazole;4-methyl-1-(oxan-2-yl)indazol-5-amine

4-methyl-5-nitro-1H-indazole;4-methyl-5-nitro-1-(oxan-2-yl)indazole;4-methyl-1-(oxan-2-yl)indazol-5-amine (PubChem CID 162180164) has the molecular formula C34H39N9O6 and a molecular weight of 669.74 g/mol. Its IUPAC name is 4-methyl-5-nitro-1H-indazole;4-methyl-5-nitro-1-(oxan-2-yl)indazole;4-methyl-1-(oxan-2-yl)indazol-5-amine.

Molecular Properties

Compound Name4-methyl-5-nitro-1H-indazole;4-methyl-5-nitro-1-(oxan-2-yl)indazole;4-methyl-1-(oxan-2-yl)indazol-5-amine
PubChem CID162180164
Molecular FormulaC34H39N9O6
Molecular Weight669.74 g/mol
Exact Mass669.30
IUPAC Name4-methyl-5-nitro-1H-indazole;4-methyl-5-nitro-1-(oxan-2-yl)indazole;4-methyl-1-(oxan-2-yl)indazol-5-amine
SMILESCc1c(N)ccc2c1cnn2C1CCCCO1.Cc1c([N+](=O)[O-])ccc2[nH]ncc12.Cc1c([N+](=O)[O-])ccc2c1cnn2C1CCCCO1
InChIInChI=1S/C13H15N3O3.C13H17N3O.C8H7N3O2/c1-9-10-8-14-15(13-4-2-3-7-19-13)12(10)6-5-11(9)16(17)18;1-9-10-8-15-16(12(10)6-5-11(9)14)13-4-2-3-7-17-13;1-5-6-4-9-10-7(6)2-3-8(5)11(12)13/h5-6,8,13H,2-4,7H2,1H3;5-6,8,13H,2-4,7,14H2,1H3;2-4H,1H3,(H,9,10)
InChIKeyZOXJQFLVZUCQRJ-UHFFFAOYSA-N
XLogP7.36
TPSA195.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.74
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-5-nitroindazole;5-nitro-1H-indazole
CID 88334786
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CID 157066991
2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole
CID 157070738
ethane;iodoethane;5-nitro-1H-indazole;1,1,1-triiodoethane;trimethyl-[2-[(5-nitroindazol-2-yl)methoxy]ethyl]silane;2-(2-trimethylsilylethoxymethyl)indazol-5-amine
CID 157248506
1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole
CID 157270317
dichloromethane;ethyl acetate;5-nitro-1H-indazole;5-nitro-1-(oxan-2-yl)indazole;1-(oxan-2-yl)indazol-5-amine
CID 157295501
3-ethyl-1-(2-methoxyethyl)indazol-5-amine;3-ethyl-1-(2-methoxyethyl)-5-nitroindazole;3-ethyl-5-nitro-2H-indazole
CID 157436347
1-cyclopropyl-5-nitro-3-propylindazole;1-cyclopropyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole
CID 158114629
bis(1-(cyclohexylmethyl)-5-nitroindazole);5-nitro-1H-indazole
CID 158121214
1-benzylindazol-5-amine;1-benzyl-5-nitroindazole;2-benzyl-5-nitroindazole;bromomethylbenzene;methane;molecular hydrogen;5-nitro-1H-indazole
CID 158206146
1-(2-methoxyethyl)-3-methylindazol-5-amine;1-(2-methoxyethyl)-3-methyl-5-nitroindazole;3-methyl-5-nitro-2H-indazole
CID 158522525
1-benzyl-5-nitroindazole;5-nitro-1H-indazole
CID 158674286

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-nitro-1H-indazole;4-methyl-5-nitro-1-(oxan-2-yl)indazole;4-methyl-1-(oxan-2-yl)indazol-5-amine?
The IUPAC name of 4-methyl-5-nitro-1H-indazole;4-methyl-5-nitro-1-(oxan-2-yl)indazole;4-methyl-1-(oxan-2-yl)indazol-5-amine (CID 162180164) is 4-methyl-5-nitro-1H-indazole;4-methyl-5-nitro-1-(oxan-2-yl)indazole;4-methyl-1-(oxan-2-yl)indazol-5-amine.
What is the SMILES notation for 4-methyl-5-nitro-1H-indazole;4-methyl-5-nitro-1-(oxan-2-yl)indazole;4-methyl-1-(oxan-2-yl)indazol-5-amine?
The canonical SMILES for 4-methyl-5-nitro-1H-indazole;4-methyl-5-nitro-1-(oxan-2-yl)indazole;4-methyl-1-(oxan-2-yl)indazol-5-amine is Cc1c(N)ccc2c1cnn2C1CCCCO1.Cc1c([N+](=O)[O-])ccc2[nH]ncc12.Cc1c([N+](=O)[O-])ccc2c1cnn2C1CCCCO1.
What is the InChIKey of 4-methyl-5-nitro-1H-indazole;4-methyl-5-nitro-1-(oxan-2-yl)indazole;4-methyl-1-(oxan-2-yl)indazol-5-amine?
The InChIKey is ZOXJQFLVZUCQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3.C13H17N3O.C8H7N3O2/c1-9-10-8-14-15(13-4-2-3-7-19-13)12(10)6-5-11(9)16(17)18;1-9-10-8-15-16(12(10)6-5-11(9)14)13-4-2-3-7-17-13;1-5-6-4-9-10-7(6)2-3-8(5)11(12)13/h5-6,8,13H,2-4,7H2,1H3;5-6,8,13H,2-4,7,14H2,1H3;2-4H,1H3,(H,9,10).
What are the key properties of 4-methyl-5-nitro-1H-indazole;4-methyl-5-nitro-1-(oxan-2-yl)indazole;4-methyl-1-(oxan-2-yl)indazol-5-amine?
4-methyl-5-nitro-1H-indazole;4-methyl-5-nitro-1-(oxan-2-yl)indazole;4-methyl-1-(oxan-2-yl)indazol-5-amine has a molecular weight of 669.74 g/mol, XLogP of 7.36, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitro-1H-indazole;4-methyl-5-nitro-1-(oxan-2-yl)indazole;4-methyl-1-(oxan-2-yl)indazol-5-amine is sourced from PubChem (CID 162180164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).