3-fluoro-1-(2-methoxyethyl)indazol-4-amine;3-fluoro-1-(2-methoxyethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole;4-nitro-1H-indazole

C34H31F3N12O8 — CID 158838431

IUPAC3-fluoro-1-(2-methoxyethyl)indazol-4-amine;3-fluoro-1-(2-methoxyethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole;4-nitro-1H-indazole
SMILESCOCCn1nc(F)c2c(N)cccc21.COCCn1nc(F)c2c([N+](=O)[O-])cccc21.O=[N+]([O-])c1cccc2[nH]ncc12.O=[N+]([O-])c1cccc2n[nH]c(F)c12
InChIInChI=1S/C10H10FN3O3.C10H12FN3O.C7H4FN3O2.C7H5N3O2/c1-17-6-5-13-7-3-2-4-8(14(15)16)9(7)10(11)12-13;1-15-6-5-14-8-4-2-3-7(12)9(8)10(11)13-14;8-7-6-4(9-10-7)2-1-3-5(6)11(12)13;11-10(12)7-3-1-2-6-5(7)4-8-9-6/h2-4H,5-6H2,1H3;2-4H,5-6,12H2,1H3;1-3H,(H,9,10);1-4H,(H,8,9)
InChIKeyIXXVYMYRCYTNDX-UHFFFAOYSA-N
MW792.69 g/mol
LogP6.22
Rot. Bonds9

About 3-fluoro-1-(2-methoxyethyl)indazol-4-amine;3-fluoro-1-(2-methoxyethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole;4-nitro-1H-indazole

3-fluoro-1-(2-methoxyethyl)indazol-4-amine;3-fluoro-1-(2-methoxyethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole;4-nitro-1H-indazole (PubChem CID 158838431) has the molecular formula C34H31F3N12O8 and a molecular weight of 792.69 g/mol. Its IUPAC name is 3-fluoro-1-(2-methoxyethyl)indazol-4-amine;3-fluoro-1-(2-methoxyethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole;4-nitro-1H-indazole.

Molecular Properties

Compound Name3-fluoro-1-(2-methoxyethyl)indazol-4-amine;3-fluoro-1-(2-methoxyethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole;4-nitro-1H-indazole
PubChem CID158838431
Molecular FormulaC34H31F3N12O8
Molecular Weight792.69 g/mol
Exact Mass792.23
IUPAC Name3-fluoro-1-(2-methoxyethyl)indazol-4-amine;3-fluoro-1-(2-methoxyethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole;4-nitro-1H-indazole
SMILESCOCCn1nc(F)c2c(N)cccc21.COCCn1nc(F)c2c([N+](=O)[O-])cccc21.O=[N+]([O-])c1cccc2[nH]ncc12.O=[N+]([O-])c1cccc2n[nH]c(F)c12
InChIInChI=1S/C10H10FN3O3.C10H12FN3O.C7H4FN3O2.C7H5N3O2/c1-17-6-5-13-7-3-2-4-8(14(15)16)9(7)10(11)12-13;1-15-6-5-14-8-4-2-3-7(12)9(8)10(11)13-14;8-7-6-4(9-10-7)2-1-3-5(6)11(12)13;11-10(12)7-3-1-2-6-5(7)4-8-9-6/h2-4H,5-6H2,1H3;2-4H,5-6,12H2,1H3;1-3H,(H,9,10);1-4H,(H,8,9)
InChIKeyIXXVYMYRCYTNDX-UHFFFAOYSA-N
XLogP6.22
TPSA266.90 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.69
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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

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
2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole
CID 157070738
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
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
1-methylindazol-6-amine;1-methyl-6-nitroindazole;molecular hydrogen;6-nitro-1H-indazole
CID 157866664
3-fluoro-1-methylindazol-6-amine;3-fluoro-1-methyl-6-nitroindazole;3-fluoro-6-nitro-2H-indazole
CID 157872689
1-(2-Methoxyethyl)indazol-5-amine;1-(2-methoxyethyl)-5-nitroindazole
CID 157898555
1-(2,2-difluoroethyl)-3-methylindazol-6-amine;1-(2,2-difluoroethyl)-3-methyl-6-nitroindazole;3-methyl-6-nitro-2H-indazole
CID 157996007
6-fluoro-1-(2-methoxyethyl)indazol-4-amine;6-fluoro-1-(2-methoxyethyl)-4-nitroindazole;6-fluoro-4-nitro-1H-indazole
CID 158022526

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(2-methoxyethyl)indazol-4-amine;3-fluoro-1-(2-methoxyethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole;4-nitro-1H-indazole?
The IUPAC name of 3-fluoro-1-(2-methoxyethyl)indazol-4-amine;3-fluoro-1-(2-methoxyethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole;4-nitro-1H-indazole (CID 158838431) is 3-fluoro-1-(2-methoxyethyl)indazol-4-amine;3-fluoro-1-(2-methoxyethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole;4-nitro-1H-indazole.
What is the SMILES notation for 3-fluoro-1-(2-methoxyethyl)indazol-4-amine;3-fluoro-1-(2-methoxyethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole;4-nitro-1H-indazole?
The canonical SMILES for 3-fluoro-1-(2-methoxyethyl)indazol-4-amine;3-fluoro-1-(2-methoxyethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole;4-nitro-1H-indazole is COCCn1nc(F)c2c(N)cccc21.COCCn1nc(F)c2c([N+](=O)[O-])cccc21.O=[N+]([O-])c1cccc2[nH]ncc12.O=[N+]([O-])c1cccc2n[nH]c(F)c12.
What is the InChIKey of 3-fluoro-1-(2-methoxyethyl)indazol-4-amine;3-fluoro-1-(2-methoxyethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole;4-nitro-1H-indazole?
The InChIKey is IXXVYMYRCYTNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O3.C10H12FN3O.C7H4FN3O2.C7H5N3O2/c1-17-6-5-13-7-3-2-4-8(14(15)16)9(7)10(11)12-13;1-15-6-5-14-8-4-2-3-7(12)9(8)10(11)13-14;8-7-6-4(9-10-7)2-1-3-5(6)11(12)13;11-10(12)7-3-1-2-6-5(7)4-8-9-6/h2-4H,5-6H2,1H3;2-4H,5-6,12H2,1H3;1-3H,(H,9,10);1-4H,(H,8,9).
What are the key properties of 3-fluoro-1-(2-methoxyethyl)indazol-4-amine;3-fluoro-1-(2-methoxyethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole;4-nitro-1H-indazole?
3-fluoro-1-(2-methoxyethyl)indazol-4-amine;3-fluoro-1-(2-methoxyethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole;4-nitro-1H-indazole has a molecular weight of 792.69 g/mol, XLogP of 6.22, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(2-methoxyethyl)indazol-4-amine;3-fluoro-1-(2-methoxyethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole;4-nitro-1H-indazole is sourced from PubChem (CID 158838431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).