1-methyl-5-nitro-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindazol-5-amine;5-nitro-3-propan-2-yl-2H-indazole

C32H39N9O4 — CID 160749985

IUPAC1-methyl-5-nitro-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindazol-5-amine;5-nitro-3-propan-2-yl-2H-indazole
SMILESCC(C)c1[nH]nc2ccc([N+](=O)[O-])cc12.CC(C)c1nn(C)c2ccc(N)cc12.CC(C)c1nn(C)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H13N3O2.C11H15N3.C10H11N3O2/c1-7(2)11-9-6-8(14(15)16)4-5-10(9)13(3)12-11;1-7(2)11-9-6-8(12)4-5-10(9)14(3)13-11;1-6(2)10-8-5-7(13(14)15)3-4-9(8)11-12-10/h4-7H,1-3H3;4-7H,12H2,1-3H3;3-6H,1-2H3,(H,11,12)
InChIKeyRWRLXZHFFBCBAQ-UHFFFAOYSA-N
MW613.72 g/mol
LogP7.48
Rot. Bonds5

About 1-methyl-5-nitro-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindazol-5-amine;5-nitro-3-propan-2-yl-2H-indazole

1-methyl-5-nitro-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindazol-5-amine;5-nitro-3-propan-2-yl-2H-indazole (PubChem CID 160749985) has the molecular formula C32H39N9O4 and a molecular weight of 613.72 g/mol. Its IUPAC name is 1-methyl-5-nitro-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindazol-5-amine;5-nitro-3-propan-2-yl-2H-indazole.

Molecular Properties

Compound Name1-methyl-5-nitro-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindazol-5-amine;5-nitro-3-propan-2-yl-2H-indazole
PubChem CID160749985
Molecular FormulaC32H39N9O4
Molecular Weight613.72 g/mol
Exact Mass613.31
IUPAC Name1-methyl-5-nitro-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindazol-5-amine;5-nitro-3-propan-2-yl-2H-indazole
SMILESCC(C)c1[nH]nc2ccc([N+](=O)[O-])cc12.CC(C)c1nn(C)c2ccc(N)cc12.CC(C)c1nn(C)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H13N3O2.C11H15N3.C10H11N3O2/c1-7(2)11-9-6-8(14(15)16)4-5-10(9)13(3)12-11;1-7(2)11-9-6-8(12)4-5-10(9)14(3)13-11;1-6(2)10-8-5-7(13(14)15)3-4-9(8)11-12-10/h4-7H,1-3H3;4-7H,12H2,1-3H3;3-6H,1-2H3,(H,11,12)
InChIKeyRWRLXZHFFBCBAQ-UHFFFAOYSA-N
XLogP7.48
TPSA176.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 57.48
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

3,3'-[(1,3-Diphenyl-1H-pyrazol-4-yl)methylene]bis(5-nitro-1H-indole)
CID 44419626
Methane;methanol;1-methyl-5-nitro-3-[3-(trifluoromethyl)phenyl]indazole;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine
CID 157797511
Methane;methanol;1-methyl-5-nitro-3-[3-(trifluoromethyl)phenyl]indazole;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine
CID 158944506
methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine
CID 161303190
Bis(5-nitroindazolyl)methane
CID 129731471
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
6-(1-methyl-1H-pyrazol-4-yl)-5-nitro-1H-indazole
CID 71681987
2-benzyl-5-nitroindazole;5-nitro-1H-indazole
CID 88334786
1-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-5-nitro-2,3-dihydroindole
CID 90008532
7-[2-(2H-indazol-3-yl)propyl]-1-methyl-3-propan-2-ylindazole
CID 123585477

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-nitro-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindazol-5-amine;5-nitro-3-propan-2-yl-2H-indazole?
The IUPAC name of 1-methyl-5-nitro-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindazol-5-amine;5-nitro-3-propan-2-yl-2H-indazole (CID 160749985) is 1-methyl-5-nitro-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindazol-5-amine;5-nitro-3-propan-2-yl-2H-indazole.
What is the SMILES notation for 1-methyl-5-nitro-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindazol-5-amine;5-nitro-3-propan-2-yl-2H-indazole?
The canonical SMILES for 1-methyl-5-nitro-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindazol-5-amine;5-nitro-3-propan-2-yl-2H-indazole is CC(C)c1[nH]nc2ccc([N+](=O)[O-])cc12.CC(C)c1nn(C)c2ccc(N)cc12.CC(C)c1nn(C)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 1-methyl-5-nitro-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindazol-5-amine;5-nitro-3-propan-2-yl-2H-indazole?
The InChIKey is RWRLXZHFFBCBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2.C11H15N3.C10H11N3O2/c1-7(2)11-9-6-8(14(15)16)4-5-10(9)13(3)12-11;1-7(2)11-9-6-8(12)4-5-10(9)14(3)13-11;1-6(2)10-8-5-7(13(14)15)3-4-9(8)11-12-10/h4-7H,1-3H3;4-7H,12H2,1-3H3;3-6H,1-2H3,(H,11,12).
What are the key properties of 1-methyl-5-nitro-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindazol-5-amine;5-nitro-3-propan-2-yl-2H-indazole?
1-methyl-5-nitro-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindazol-5-amine;5-nitro-3-propan-2-yl-2H-indazole has a molecular weight of 613.72 g/mol, XLogP of 7.48, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitro-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindazol-5-amine;5-nitro-3-propan-2-yl-2H-indazole is sourced from PubChem (CID 160749985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).