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

C34H41F2N9O4 — CID 159099999

IUPAC1-(2-fluoroethyl)-5-nitro-3-propylindazole;1-(2-fluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole
SMILESCCCc1[nH]nc2ccc([N+](=O)[O-])cc12.CCCc1nn(CCF)c2ccc(N)cc12.CCCc1nn(CCF)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H14FN3O2.C12H16FN3.C10H11N3O2/c1-2-3-11-10-8-9(16(17)18)4-5-12(10)15(14-11)7-6-13;1-2-3-11-10-8-9(14)4-5-12(10)16(15-11)7-6-13;1-2-3-9-8-6-7(13(14)15)4-5-10(8)12-11-9/h4-5,8H,2-3,6-7H2,1H3;4-5,8H,2-3,6-7,14H2,1H3;4-6H,2-3H2,1H3,(H,11,12)
InChIKeyKDDSLOQZOVQHIU-UHFFFAOYSA-N
MW677.76 g/mol
LogP7.83
Rot. Bonds12

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

1-(2-fluoroethyl)-5-nitro-3-propylindazole;1-(2-fluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole (PubChem CID 159099999) has the molecular formula C34H41F2N9O4 and a molecular weight of 677.76 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-5-nitro-3-propylindazole;1-(2-fluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole.

Molecular Properties

Compound Name1-(2-fluoroethyl)-5-nitro-3-propylindazole;1-(2-fluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole
PubChem CID159099999
Molecular FormulaC34H41F2N9O4
Molecular Weight677.76 g/mol
Exact Mass677.32
IUPAC Name1-(2-fluoroethyl)-5-nitro-3-propylindazole;1-(2-fluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole
SMILESCCCc1[nH]nc2ccc([N+](=O)[O-])cc12.CCCc1nn(CCF)c2ccc(N)cc12.CCCc1nn(CCF)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H14FN3O2.C12H16FN3.C10H11N3O2/c1-2-3-11-10-8-9(16(17)18)4-5-12(10)15(14-11)7-6-13;1-2-3-11-10-8-9(14)4-5-12(10)16(15-11)7-6-13;1-2-3-9-8-6-7(13(14)15)4-5-10(8)12-11-9/h4-5,8H,2-3,6-7H2,1H3;4-5,8H,2-3,6-7,14H2,1H3;4-6H,2-3H2,1H3,(H,11,12)
InChIKeyKDDSLOQZOVQHIU-UHFFFAOYSA-N
XLogP7.83
TPSA176.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.76
LogP ≤ 57.83
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
3-[1-(difluoromethyl)pyrazol-4-yl]-5-nitro-1H-indazole
CID 155574988
methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine
CID 157582572
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
5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole
CID 158978603
Methane;1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]aniline
CID 159783348
2,2-difluoroethanol;1-(2,2-difluoroethyl)indazol-5-amine;1-(2,2-difluoroethyl)-5-nitroindazole;2,2-difluoroethyl trifluoromethanesulfonate;5-nitro-1H-indazole
CID 161141028
methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine
CID 161303190
CID 139048397
CID 139048397
1-Methyl-5-nitro-3-phenylindazole
CID 139048773
2-[[1-(2,2-difluoroethyl)-3-fluoro-4-nitroindazol-6-yl]methyl]-3-fluoro-1H-indazol-2-ium-4-amine
CID 153665354

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-5-nitro-3-propylindazole;1-(2-fluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole?
The IUPAC name of 1-(2-fluoroethyl)-5-nitro-3-propylindazole;1-(2-fluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole (CID 159099999) is 1-(2-fluoroethyl)-5-nitro-3-propylindazole;1-(2-fluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole.
What is the SMILES notation for 1-(2-fluoroethyl)-5-nitro-3-propylindazole;1-(2-fluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole?
The canonical SMILES for 1-(2-fluoroethyl)-5-nitro-3-propylindazole;1-(2-fluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole is CCCc1[nH]nc2ccc([N+](=O)[O-])cc12.CCCc1nn(CCF)c2ccc(N)cc12.CCCc1nn(CCF)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 1-(2-fluoroethyl)-5-nitro-3-propylindazole;1-(2-fluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole?
The InChIKey is KDDSLOQZOVQHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2.C12H16FN3.C10H11N3O2/c1-2-3-11-10-8-9(16(17)18)4-5-12(10)15(14-11)7-6-13;1-2-3-11-10-8-9(14)4-5-12(10)16(15-11)7-6-13;1-2-3-9-8-6-7(13(14)15)4-5-10(8)12-11-9/h4-5,8H,2-3,6-7H2,1H3;4-5,8H,2-3,6-7,14H2,1H3;4-6H,2-3H2,1H3,(H,11,12).
What are the key properties of 1-(2-fluoroethyl)-5-nitro-3-propylindazole;1-(2-fluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole?
1-(2-fluoroethyl)-5-nitro-3-propylindazole;1-(2-fluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole has a molecular weight of 677.76 g/mol, XLogP of 7.83, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-5-nitro-3-propylindazole;1-(2-fluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole is sourced from PubChem (CID 159099999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).