1-cyclopropyl-5-nitro-3-propylindazole;1-cyclopropyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole

C36H43N9O4 — CID 158114629

IUPAC1-cyclopropyl-5-nitro-3-propylindazole;1-cyclopropyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole
SMILESCCCc1[nH]nc2ccc([N+](=O)[O-])cc12.CCCc1nn(C2CC2)c2ccc(N)cc12.CCCc1nn(C2CC2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H15N3O2.C13H17N3.C10H11N3O2/c1-2-3-12-11-8-10(16(17)18)6-7-13(11)15(14-12)9-4-5-9;1-2-3-12-11-8-9(14)4-7-13(11)16(15-12)10-5-6-10;1-2-3-9-8-6-7(13(14)15)4-5-10(8)12-11-9/h6-9H,2-5H2,1H3;4,7-8,10H,2-3,5-6,14H2,1H3;4-6H,2-3H2,1H3,(H,11,12)
InChIKeyFQVSDUVTGAOJAO-UHFFFAOYSA-N
MW665.80 g/mol
LogP8.56
Rot. Bonds10

About 1-cyclopropyl-5-nitro-3-propylindazole;1-cyclopropyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole

1-cyclopropyl-5-nitro-3-propylindazole;1-cyclopropyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole (PubChem CID 158114629) has the molecular formula C36H43N9O4 and a molecular weight of 665.80 g/mol. Its IUPAC name is 1-cyclopropyl-5-nitro-3-propylindazole;1-cyclopropyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole.

Molecular Properties

Compound Name1-cyclopropyl-5-nitro-3-propylindazole;1-cyclopropyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole
PubChem CID158114629
Molecular FormulaC36H43N9O4
Molecular Weight665.80 g/mol
Exact Mass665.34
IUPAC Name1-cyclopropyl-5-nitro-3-propylindazole;1-cyclopropyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole
SMILESCCCc1[nH]nc2ccc([N+](=O)[O-])cc12.CCCc1nn(C2CC2)c2ccc(N)cc12.CCCc1nn(C2CC2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H15N3O2.C13H17N3.C10H11N3O2/c1-2-3-12-11-8-10(16(17)18)6-7-13(11)15(14-12)9-4-5-9;1-2-3-12-11-8-9(14)4-7-13(11)16(15-12)10-5-6-10;1-2-3-9-8-6-7(13(14)15)4-5-10(8)12-11-9/h6-9H,2-5H2,1H3;4,7-8,10H,2-3,5-6,14H2,1H3;4-6H,2-3H2,1H3,(H,11,12)
InChIKeyFQVSDUVTGAOJAO-UHFFFAOYSA-N
XLogP8.56
TPSA176.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 58.56
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-Methyl-5-nitro-3-phenylindazole
CID 139048773
1-Benzyl-3-methylindazol-5-amine;1-benzyl-3-methyl-5-nitroindazole
CID 70283792
1-Benzylindazol-5-amine;1-benzyl-5-nitroindazole
CID 70290415
2-benzyl-5-nitroindazole;5-nitro-1H-indazole
CID 88334786
1-(2H-indazol-3-yl)-N-(2H-indazol-3-ylmethyl)-N-[(1-methylindazol-3-yl)methyl]methanamine
CID 140802619
Ethane;5-nitro-1-propylindazole;1-propylindazol-5-amine
CID 144305973
1-cyclopropylindazol-4-amine;1-cyclopropyl-4-nitroindazole;4-nitro-1H-indazole
CID 157084509
1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole
CID 157270317
5-methyl-3-(4-methyl-3-nitrophenyl)-1-propylpyrazole;5-methyl-3-(4-methyl-3-nitrophenyl)-1H-pyrazole;2-methyl-5-(5-methyl-1-propylpyrazol-3-yl)aniline
CID 157333565
3-ethyl-1-(2-methoxyethyl)indazol-5-amine;3-ethyl-1-(2-methoxyethyl)-5-nitroindazole;3-ethyl-5-nitro-2H-indazole
CID 157436347
3-fluoro-1-methylindazol-5-amine;3-fluoro-1-methyl-5-nitroindazole;3-fluoro-5-nitro-2H-indazole;5-nitro-1H-indazole
CID 157619127
3-fluoro-1-(2-fluoroethyl)indazol-4-amine;3-fluoro-1-(2-fluoroethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole
CID 157622776

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-nitro-3-propylindazole;1-cyclopropyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole?
The IUPAC name of 1-cyclopropyl-5-nitro-3-propylindazole;1-cyclopropyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole (CID 158114629) is 1-cyclopropyl-5-nitro-3-propylindazole;1-cyclopropyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole.
What is the SMILES notation for 1-cyclopropyl-5-nitro-3-propylindazole;1-cyclopropyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole?
The canonical SMILES for 1-cyclopropyl-5-nitro-3-propylindazole;1-cyclopropyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole is CCCc1[nH]nc2ccc([N+](=O)[O-])cc12.CCCc1nn(C2CC2)c2ccc(N)cc12.CCCc1nn(C2CC2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 1-cyclopropyl-5-nitro-3-propylindazole;1-cyclopropyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole?
The InChIKey is FQVSDUVTGAOJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2.C13H17N3.C10H11N3O2/c1-2-3-12-11-8-10(16(17)18)6-7-13(11)15(14-12)9-4-5-9;1-2-3-12-11-8-9(14)4-7-13(11)16(15-12)10-5-6-10;1-2-3-9-8-6-7(13(14)15)4-5-10(8)12-11-9/h6-9H,2-5H2,1H3;4,7-8,10H,2-3,5-6,14H2,1H3;4-6H,2-3H2,1H3,(H,11,12).
What are the key properties of 1-cyclopropyl-5-nitro-3-propylindazole;1-cyclopropyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole?
1-cyclopropyl-5-nitro-3-propylindazole;1-cyclopropyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole has a molecular weight of 665.80 g/mol, XLogP of 8.56, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-nitro-3-propylindazole;1-cyclopropyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole is sourced from PubChem (CID 158114629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).