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

C42H51N11O4 — CID 158313119

IUPAC1-methyl-5-nitro-3-propylindazole;1-methyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole;3-propyl-2H-indazole
SMILESCCCc1[nH]nc2ccc([N+](=O)[O-])cc12.CCCc1[nH]nc2ccccc12.CCCc1nn(C)c2ccc(N)cc12.CCCc1nn(C)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H13N3O2.C11H15N3.C10H11N3O2.C10H12N2/c1-3-4-10-9-7-8(14(15)16)5-6-11(9)13(2)12-10;1-3-4-10-9-7-8(12)5-6-11(9)14(2)13-10;1-2-3-9-8-6-7(13(14)15)4-5-10(8)12-11-9;1-2-5-9-8-6-3-4-7-10(8)12-11-9/h5-7H,3-4H2,1-2H3;5-7H,3-4,12H2,1-2H3;4-6H,2-3H2,1H3,(H,11,12);3-4,6-7H,2,5H2,1H3,(H,11,12)
InChIKeyGNXNRRGVRJBJJN-UHFFFAOYSA-N
MW773.94 g/mol
LogP9.48
Rot. Bonds10

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

1-methyl-5-nitro-3-propylindazole;1-methyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole;3-propyl-2H-indazole (PubChem CID 158313119) has the molecular formula C42H51N11O4 and a molecular weight of 773.94 g/mol. Its IUPAC name is 1-methyl-5-nitro-3-propylindazole;1-methyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole;3-propyl-2H-indazole.

Molecular Properties

Compound Name1-methyl-5-nitro-3-propylindazole;1-methyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole;3-propyl-2H-indazole
PubChem CID158313119
Molecular FormulaC42H51N11O4
Molecular Weight773.94 g/mol
Exact Mass773.41
IUPAC Name1-methyl-5-nitro-3-propylindazole;1-methyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole;3-propyl-2H-indazole
SMILESCCCc1[nH]nc2ccc([N+](=O)[O-])cc12.CCCc1[nH]nc2ccccc12.CCCc1nn(C)c2ccc(N)cc12.CCCc1nn(C)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H13N3O2.C11H15N3.C10H11N3O2.C10H12N2/c1-3-4-10-9-7-8(14(15)16)5-6-11(9)13(2)12-10;1-3-4-10-9-7-8(12)5-6-11(9)14(2)13-10;1-2-3-9-8-6-7(13(14)15)4-5-10(8)12-11-9;1-2-5-9-8-6-3-4-7-10(8)12-11-9/h5-7H,3-4H2,1-2H3;5-7H,3-4,12H2,1-2H3;4-6H,2-3H2,1H3,(H,11,12);3-4,6-7H,2,5H2,1H3,(H,11,12)
InChIKeyGNXNRRGVRJBJJN-UHFFFAOYSA-N
XLogP9.48
TPSA205.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.94
LogP ≤ 59.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-nitro-3-propylindazole;1-methyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole;3-propyl-2H-indazole?
The IUPAC name of 1-methyl-5-nitro-3-propylindazole;1-methyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole;3-propyl-2H-indazole (CID 158313119) is 1-methyl-5-nitro-3-propylindazole;1-methyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole;3-propyl-2H-indazole.
What is the SMILES notation for 1-methyl-5-nitro-3-propylindazole;1-methyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole;3-propyl-2H-indazole?
The canonical SMILES for 1-methyl-5-nitro-3-propylindazole;1-methyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole;3-propyl-2H-indazole is CCCc1[nH]nc2ccc([N+](=O)[O-])cc12.CCCc1[nH]nc2ccccc12.CCCc1nn(C)c2ccc(N)cc12.CCCc1nn(C)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 1-methyl-5-nitro-3-propylindazole;1-methyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole;3-propyl-2H-indazole?
The InChIKey is GNXNRRGVRJBJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2.C11H15N3.C10H11N3O2.C10H12N2/c1-3-4-10-9-7-8(14(15)16)5-6-11(9)13(2)12-10;1-3-4-10-9-7-8(12)5-6-11(9)14(2)13-10;1-2-3-9-8-6-7(13(14)15)4-5-10(8)12-11-9;1-2-5-9-8-6-3-4-7-10(8)12-11-9/h5-7H,3-4H2,1-2H3;5-7H,3-4,12H2,1-2H3;4-6H,2-3H2,1H3,(H,11,12);3-4,6-7H,2,5H2,1H3,(H,11,12).
What are the key properties of 1-methyl-5-nitro-3-propylindazole;1-methyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole;3-propyl-2H-indazole?
1-methyl-5-nitro-3-propylindazole;1-methyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole;3-propyl-2H-indazole has a molecular weight of 773.94 g/mol, XLogP of 9.48, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitro-3-propylindazole;1-methyl-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole;3-propyl-2H-indazole is sourced from PubChem (CID 158313119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).