1,3-diethylindazol-5-amine;1,3-diethyl-5-nitroindazole;3-ethyl-5-nitro-2H-indazole

C31H37N9O4 — CID 159875291

IUPAC1,3-diethylindazol-5-amine;1,3-diethyl-5-nitroindazole;3-ethyl-5-nitro-2H-indazole
SMILESCCc1[nH]nc2ccc([N+](=O)[O-])cc12.CCc1nn(CC)c2ccc(N)cc12.CCc1nn(CC)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H13N3O2.C11H15N3.C9H9N3O2/c1-3-10-9-7-8(14(15)16)5-6-11(9)13(4-2)12-10;1-3-10-9-7-8(12)5-6-11(9)14(4-2)13-10;1-2-8-7-5-6(12(13)14)3-4-9(7)11-10-8/h5-7H,3-4H2,1-2H3;5-7H,3-4,12H2,1-2H3;3-5H,2H2,1H3,(H,10,11)
InChIKeyNSVBRAUTPLWYRD-UHFFFAOYSA-N
MW599.70 g/mol
LogP6.76
Rot. Bonds7

About 1,3-diethylindazol-5-amine;1,3-diethyl-5-nitroindazole;3-ethyl-5-nitro-2H-indazole

1,3-diethylindazol-5-amine;1,3-diethyl-5-nitroindazole;3-ethyl-5-nitro-2H-indazole (PubChem CID 159875291) has the molecular formula C31H37N9O4 and a molecular weight of 599.70 g/mol. Its IUPAC name is 1,3-diethylindazol-5-amine;1,3-diethyl-5-nitroindazole;3-ethyl-5-nitro-2H-indazole.

Molecular Properties

Compound Name1,3-diethylindazol-5-amine;1,3-diethyl-5-nitroindazole;3-ethyl-5-nitro-2H-indazole
PubChem CID159875291
Molecular FormulaC31H37N9O4
Molecular Weight599.70 g/mol
Exact Mass599.30
IUPAC Name1,3-diethylindazol-5-amine;1,3-diethyl-5-nitroindazole;3-ethyl-5-nitro-2H-indazole
SMILESCCc1[nH]nc2ccc([N+](=O)[O-])cc12.CCc1nn(CC)c2ccc(N)cc12.CCc1nn(CC)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H13N3O2.C11H15N3.C9H9N3O2/c1-3-10-9-7-8(14(15)16)5-6-11(9)13(4-2)12-10;1-3-10-9-7-8(12)5-6-11(9)14(4-2)13-10;1-2-8-7-5-6(12(13)14)3-4-9(7)11-10-8/h5-7H,3-4H2,1-2H3;5-7H,3-4,12H2,1-2H3;3-5H,2H2,1H3,(H,10,11)
InChIKeyNSVBRAUTPLWYRD-UHFFFAOYSA-N
XLogP6.76
TPSA176.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.70
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

1-(2,2-difluoroethyl)-5-nitro-3-propylindazole;1-(2,2-difluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole
CID 161055162
1-(2-methoxyethyl)-3-methylindazol-5-amine;1-(2-methoxyethyl)-3-methyl-5-nitroindazole;3-methyl-5-nitro-2H-indazole
CID 158522525
3-bromo-2H-indazol-5-amine;3-bromo-5-nitro-2H-indazole
CID 159473762
3-ethyl-1-methylindazol-5-amine
CID 68609782
N-methyl-3-(5-nitro-2H-indazol-3-yl)prop-2-en-1-amine
CID 169474370
3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol
CID 169455971
(1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate
CID 110169807
6-nitro-9H-carbazol-3-amine
CID 175861785
2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine
CID 160667224
tert-butyl 3-(bromomethyl)-5-nitroindazole-1-carboxylate;2-[(5-nitro-2H-indazol-3-yl)methyl]isoindole-1,3-dione
CID 159501700
(5-amino-2H-indazol-3-yl)methanol
CID 53399263
3,4-diethyl-6-nitroisoquinoline
CID 71723952

Frequently Asked Questions

What is the IUPAC name of 1,3-diethylindazol-5-amine;1,3-diethyl-5-nitroindazole;3-ethyl-5-nitro-2H-indazole?
The IUPAC name of 1,3-diethylindazol-5-amine;1,3-diethyl-5-nitroindazole;3-ethyl-5-nitro-2H-indazole (CID 159875291) is 1,3-diethylindazol-5-amine;1,3-diethyl-5-nitroindazole;3-ethyl-5-nitro-2H-indazole.
What is the SMILES notation for 1,3-diethylindazol-5-amine;1,3-diethyl-5-nitroindazole;3-ethyl-5-nitro-2H-indazole?
The canonical SMILES for 1,3-diethylindazol-5-amine;1,3-diethyl-5-nitroindazole;3-ethyl-5-nitro-2H-indazole is CCc1[nH]nc2ccc([N+](=O)[O-])cc12.CCc1nn(CC)c2ccc(N)cc12.CCc1nn(CC)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 1,3-diethylindazol-5-amine;1,3-diethyl-5-nitroindazole;3-ethyl-5-nitro-2H-indazole?
The InChIKey is NSVBRAUTPLWYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2.C11H15N3.C9H9N3O2/c1-3-10-9-7-8(14(15)16)5-6-11(9)13(4-2)12-10;1-3-10-9-7-8(12)5-6-11(9)14(4-2)13-10;1-2-8-7-5-6(12(13)14)3-4-9(7)11-10-8/h5-7H,3-4H2,1-2H3;5-7H,3-4,12H2,1-2H3;3-5H,2H2,1H3,(H,10,11).
What are the key properties of 1,3-diethylindazol-5-amine;1,3-diethyl-5-nitroindazole;3-ethyl-5-nitro-2H-indazole?
1,3-diethylindazol-5-amine;1,3-diethyl-5-nitroindazole;3-ethyl-5-nitro-2H-indazole has a molecular weight of 599.70 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethylindazol-5-amine;1,3-diethyl-5-nitroindazole;3-ethyl-5-nitro-2H-indazole is sourced from PubChem (CID 159875291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).