1-(2,2-difluoroethyl)indazol-4-amine;1-(2,2-difluoroethyl)-4-nitroindazole;4-nitro-1H-indazole

C25H21F4N9O4 — CID 162218060

IUPAC1-(2,2-difluoroethyl)indazol-4-amine;1-(2,2-difluoroethyl)-4-nitroindazole;4-nitro-1H-indazole
SMILESNc1cccc2c1cnn2CC(F)F.O=[N+]([O-])c1cccc2[nH]ncc12.O=[N+]([O-])c1cccc2c1cnn2CC(F)F
InChIInChI=1S/C9H7F2N3O2.C9H9F2N3.C7H5N3O2/c10-9(11)5-13-7-2-1-3-8(14(15)16)6(7)4-12-13;10-9(11)5-14-8-3-1-2-7(12)6(8)4-13-14;11-10(12)7-3-1-2-6-5(7)4-8-9-6/h1-4,9H,5H2;1-4,9H,5,12H2;1-4H,(H,8,9)
InChIKeyZTSXQESWORJDOJ-UHFFFAOYSA-N
MW587.49 g/mol
LogP5.56
Rot. Bonds6

About 1-(2,2-difluoroethyl)indazol-4-amine;1-(2,2-difluoroethyl)-4-nitroindazole;4-nitro-1H-indazole

1-(2,2-difluoroethyl)indazol-4-amine;1-(2,2-difluoroethyl)-4-nitroindazole;4-nitro-1H-indazole (PubChem CID 162218060) has the molecular formula C25H21F4N9O4 and a molecular weight of 587.49 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)indazol-4-amine;1-(2,2-difluoroethyl)-4-nitroindazole;4-nitro-1H-indazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)indazol-4-amine;1-(2,2-difluoroethyl)-4-nitroindazole;4-nitro-1H-indazole
PubChem CID162218060
Molecular FormulaC25H21F4N9O4
Molecular Weight587.49 g/mol
Exact Mass587.17
IUPAC Name1-(2,2-difluoroethyl)indazol-4-amine;1-(2,2-difluoroethyl)-4-nitroindazole;4-nitro-1H-indazole
SMILESNc1cccc2c1cnn2CC(F)F.O=[N+]([O-])c1cccc2[nH]ncc12.O=[N+]([O-])c1cccc2c1cnn2CC(F)F
InChIInChI=1S/C9H7F2N3O2.C9H9F2N3.C7H5N3O2/c10-9(11)5-13-7-2-1-3-8(14(15)16)6(7)4-12-13;10-9(11)5-14-8-3-1-2-7(12)6(8)4-13-14;11-10(12)7-3-1-2-6-5(7)4-8-9-6/h1-4,9H,5H2;1-4,9H,5,12H2;1-4H,(H,8,9)
InChIKeyZTSXQESWORJDOJ-UHFFFAOYSA-N
XLogP5.56
TPSA176.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.49
LogP ≤ 55.56
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

Tdo-IN-1
CID 165412459
N-[(3-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine
CID 130335540
N-[(2-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine
CID 168286086
N-[(2-nitrophenyl)methyl]-1H-indazol-4-amine
CID 60932257
1-(2-aminoethyl)-N-[(2-nitrophenyl)methyl]-6-(trifluoromethyl)indazol-4-amine
CID 168269849
N-[(4-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine
CID 168277158
N-[(5-nitro-1H-indol-2-yl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine
CID 168288251
N-[(2-nitrophenyl)methyl]-1-propan-2-yl-6-(trifluoromethyl)indazol-4-amine
CID 168288604
N-(2-nitrobenzyl)-1H-indazol-6-amine
CID 784384
3-[1-(difluoromethyl)pyrazol-4-yl]-5-nitro-1H-indazole
CID 155574988
5-nitro-6-(trifluoromethyl)-1H-indazole;6-(trifluoromethyl)-1H-indazol-5-amine;6-(trifluoromethyl)-1H-indazole
CID 158978603
5-Nitro-2-[3-(trifluoromethyl)phenyl]indazole;2-[3-(trifluoromethyl)phenyl]indazole
CID 160722902

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)indazol-4-amine;1-(2,2-difluoroethyl)-4-nitroindazole;4-nitro-1H-indazole?
The IUPAC name of 1-(2,2-difluoroethyl)indazol-4-amine;1-(2,2-difluoroethyl)-4-nitroindazole;4-nitro-1H-indazole (CID 162218060) is 1-(2,2-difluoroethyl)indazol-4-amine;1-(2,2-difluoroethyl)-4-nitroindazole;4-nitro-1H-indazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)indazol-4-amine;1-(2,2-difluoroethyl)-4-nitroindazole;4-nitro-1H-indazole?
The canonical SMILES for 1-(2,2-difluoroethyl)indazol-4-amine;1-(2,2-difluoroethyl)-4-nitroindazole;4-nitro-1H-indazole is Nc1cccc2c1cnn2CC(F)F.O=[N+]([O-])c1cccc2[nH]ncc12.O=[N+]([O-])c1cccc2c1cnn2CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)indazol-4-amine;1-(2,2-difluoroethyl)-4-nitroindazole;4-nitro-1H-indazole?
The InChIKey is ZTSXQESWORJDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O2.C9H9F2N3.C7H5N3O2/c10-9(11)5-13-7-2-1-3-8(14(15)16)6(7)4-12-13;10-9(11)5-14-8-3-1-2-7(12)6(8)4-13-14;11-10(12)7-3-1-2-6-5(7)4-8-9-6/h1-4,9H,5H2;1-4,9H,5,12H2;1-4H,(H,8,9).
What are the key properties of 1-(2,2-difluoroethyl)indazol-4-amine;1-(2,2-difluoroethyl)-4-nitroindazole;4-nitro-1H-indazole?
1-(2,2-difluoroethyl)indazol-4-amine;1-(2,2-difluoroethyl)-4-nitroindazole;4-nitro-1H-indazole has a molecular weight of 587.49 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)indazol-4-amine;1-(2,2-difluoroethyl)-4-nitroindazole;4-nitro-1H-indazole is sourced from PubChem (CID 162218060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).