1-(2,2-difluoroethyl)-5-nitro-3-propylindazole;1-(2,2-difluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole

C34H39F4N9O4 — CID 161055162

IUPAC1-(2,2-difluoroethyl)-5-nitro-3-propylindazole;1-(2,2-difluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole
SMILESCCCc1[nH]nc2ccc([N+](=O)[O-])cc12.CCCc1nn(CC(F)F)c2ccc(N)cc12.CCCc1nn(CC(F)F)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H13F2N3O2.C12H15F2N3.C10H11N3O2/c1-2-3-10-9-6-8(17(18)19)4-5-11(9)16(15-10)7-12(13)14;1-2-3-10-9-6-8(15)4-5-11(9)17(16-10)7-12(13)14;1-2-3-9-8-6-7(13(14)15)4-5-10(8)12-11-9/h4-6,12H,2-3,7H2,1H3;4-6,12H,2-3,7,15H2,1H3;4-6H,2-3H2,1H3,(H,11,12)
InChIKeyUCQODMZGCZZXIB-UHFFFAOYSA-N
MW713.74 g/mol
LogP8.42
Rot. Bonds12

About 1-(2,2-difluoroethyl)-5-nitro-3-propylindazole;1-(2,2-difluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole

1-(2,2-difluoroethyl)-5-nitro-3-propylindazole;1-(2,2-difluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole (PubChem CID 161055162) has the molecular formula C34H39F4N9O4 and a molecular weight of 713.74 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-5-nitro-3-propylindazole;1-(2,2-difluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-5-nitro-3-propylindazole;1-(2,2-difluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole
PubChem CID161055162
Molecular FormulaC34H39F4N9O4
Molecular Weight713.74 g/mol
Exact Mass713.31
IUPAC Name1-(2,2-difluoroethyl)-5-nitro-3-propylindazole;1-(2,2-difluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole
SMILESCCCc1[nH]nc2ccc([N+](=O)[O-])cc12.CCCc1nn(CC(F)F)c2ccc(N)cc12.CCCc1nn(CC(F)F)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H13F2N3O2.C12H15F2N3.C10H11N3O2/c1-2-3-10-9-6-8(17(18)19)4-5-11(9)16(15-10)7-12(13)14;1-2-3-10-9-6-8(15)4-5-11(9)17(16-10)7-12(13)14;1-2-3-9-8-6-7(13(14)15)4-5-10(8)12-11-9/h4-6,12H,2-3,7H2,1H3;4-6,12H,2-3,7,15H2,1H3;4-6H,2-3H2,1H3,(H,11,12)
InChIKeyUCQODMZGCZZXIB-UHFFFAOYSA-N
XLogP8.42
TPSA176.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.74
LogP ≤ 58.42
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

1,3-diethylindazol-5-amine;1,3-diethyl-5-nitroindazole;3-ethyl-5-nitro-2H-indazole
CID 159875291
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
5,6-dinitro-3-propyl-2H-indazole
CID 139995253
1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-methyl-5-nitroindazole
CID 126814575
(5-amino-2H-indazol-3-yl)methanol
CID 53399263
N-methyl-3-(5-nitro-2H-indazol-3-yl)prop-2-en-1-amine
CID 169474370
1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol
CID 171874935
4-chloro-7-nitro-2-propylquinazoline
CID 106584339
3-(1-fluoroethyl)-2H-indazol-6-amine
CID 84656857
6-nitro-9H-carbazol-3-amine
CID 175861785
2-fluoro-4-nitro-1-prop-2-enylbenzene;3-fluoro-4-propylaniline
CID 157429594

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-5-nitro-3-propylindazole;1-(2,2-difluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole?
The IUPAC name of 1-(2,2-difluoroethyl)-5-nitro-3-propylindazole;1-(2,2-difluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole (CID 161055162) is 1-(2,2-difluoroethyl)-5-nitro-3-propylindazole;1-(2,2-difluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-5-nitro-3-propylindazole;1-(2,2-difluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-5-nitro-3-propylindazole;1-(2,2-difluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole is CCCc1[nH]nc2ccc([N+](=O)[O-])cc12.CCCc1nn(CC(F)F)c2ccc(N)cc12.CCCc1nn(CC(F)F)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 1-(2,2-difluoroethyl)-5-nitro-3-propylindazole;1-(2,2-difluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole?
The InChIKey is UCQODMZGCZZXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2.C12H15F2N3.C10H11N3O2/c1-2-3-10-9-6-8(17(18)19)4-5-11(9)16(15-10)7-12(13)14;1-2-3-10-9-6-8(15)4-5-11(9)17(16-10)7-12(13)14;1-2-3-9-8-6-7(13(14)15)4-5-10(8)12-11-9/h4-6,12H,2-3,7H2,1H3;4-6,12H,2-3,7,15H2,1H3;4-6H,2-3H2,1H3,(H,11,12).
What are the key properties of 1-(2,2-difluoroethyl)-5-nitro-3-propylindazole;1-(2,2-difluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole?
1-(2,2-difluoroethyl)-5-nitro-3-propylindazole;1-(2,2-difluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole has a molecular weight of 713.74 g/mol, XLogP of 8.42, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-5-nitro-3-propylindazole;1-(2,2-difluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole is sourced from PubChem (CID 161055162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).