1-cyclopropylindazol-4-amine;1-cyclopropyl-4-nitroindazole;4-nitro-1H-indazole

C27H25N9O4 — CID 157084509

IUPAC1-cyclopropylindazol-4-amine;1-cyclopropyl-4-nitroindazole;4-nitro-1H-indazole
SMILESNc1cccc2c1cnn2C1CC1.O=[N+]([O-])c1cccc2[nH]ncc12.O=[N+]([O-])c1cccc2c1cnn2C1CC1
InChIInChI=1S/C10H9N3O2.C10H11N3.C7H5N3O2/c14-13(15)10-3-1-2-9-8(10)6-11-12(9)7-4-5-7;11-9-2-1-3-10-8(9)6-12-13(10)7-4-5-7;11-10(12)7-3-1-2-6-5(7)4-8-9-6/h1-3,6-7H,4-5H2;1-3,6-7H,4-5,11H2;1-4H,(H,8,9)
InChIKeyADXZHCAHSARKPG-UHFFFAOYSA-N
MW539.56 g/mol
LogP5.70
Rot. Bonds4

About 1-cyclopropylindazol-4-amine;1-cyclopropyl-4-nitroindazole;4-nitro-1H-indazole

1-cyclopropylindazol-4-amine;1-cyclopropyl-4-nitroindazole;4-nitro-1H-indazole (PubChem CID 157084509) has the molecular formula C27H25N9O4 and a molecular weight of 539.56 g/mol. Its IUPAC name is 1-cyclopropylindazol-4-amine;1-cyclopropyl-4-nitroindazole;4-nitro-1H-indazole.

Molecular Properties

Compound Name1-cyclopropylindazol-4-amine;1-cyclopropyl-4-nitroindazole;4-nitro-1H-indazole
PubChem CID157084509
Molecular FormulaC27H25N9O4
Molecular Weight539.56 g/mol
Exact Mass539.20
IUPAC Name1-cyclopropylindazol-4-amine;1-cyclopropyl-4-nitroindazole;4-nitro-1H-indazole
SMILESNc1cccc2c1cnn2C1CC1.O=[N+]([O-])c1cccc2[nH]ncc12.O=[N+]([O-])c1cccc2c1cnn2C1CC1
InChIInChI=1S/C10H9N3O2.C10H11N3.C7H5N3O2/c14-13(15)10-3-1-2-9-8(10)6-11-12(9)7-4-5-7;11-9-2-1-3-10-8(9)6-12-13(10)7-4-5-7;11-10(12)7-3-1-2-6-5(7)4-8-9-6/h1-3,6-7H,4-5H2;1-3,6-7H,4-5,11H2;1-4H,(H,8,9)
InChIKeyADXZHCAHSARKPG-UHFFFAOYSA-N
XLogP5.70
TPSA176.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 55.70
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

N-[(2-nitrophenyl)methyl]-1H-indazol-4-amine
CID 60932257
N-(2-nitrobenzyl)-1H-indazol-6-amine
CID 784384
CID 139048397
CID 139048397
6,6'-Dinitro-1,1'-(ethane-1,2-diyl)di(1H-indazole)
CID 139086453
4-nitro-N'-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]indazole-1-carbohydrazide
CID 22889882
N-(3-nitrophenyl)-1-(2-phenylethenyl)indazol-6-amine
CID 69371435
1-Benzylindazol-5-amine;1-benzyl-5-nitroindazole
CID 70290415
2-benzyl-5-nitroindazole;5-nitro-1H-indazole
CID 88334786
3-[cyclopropyl-(1-propan-2-ylpyrazol-3-yl)methyl]-4-nitro-2H-indazole
CID 90146424
5-nitro-3-(1H-pyrazol-4-yl)-1-trityl-1H-indazole
CID 136387211
Ethane;5-nitro-1-propylindazole;1-propylindazol-5-amine
CID 144305973
2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole
CID 157070738

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylindazol-4-amine;1-cyclopropyl-4-nitroindazole;4-nitro-1H-indazole?
The IUPAC name of 1-cyclopropylindazol-4-amine;1-cyclopropyl-4-nitroindazole;4-nitro-1H-indazole (CID 157084509) is 1-cyclopropylindazol-4-amine;1-cyclopropyl-4-nitroindazole;4-nitro-1H-indazole.
What is the SMILES notation for 1-cyclopropylindazol-4-amine;1-cyclopropyl-4-nitroindazole;4-nitro-1H-indazole?
The canonical SMILES for 1-cyclopropylindazol-4-amine;1-cyclopropyl-4-nitroindazole;4-nitro-1H-indazole is Nc1cccc2c1cnn2C1CC1.O=[N+]([O-])c1cccc2[nH]ncc12.O=[N+]([O-])c1cccc2c1cnn2C1CC1.
What is the InChIKey of 1-cyclopropylindazol-4-amine;1-cyclopropyl-4-nitroindazole;4-nitro-1H-indazole?
The InChIKey is ADXZHCAHSARKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2.C10H11N3.C7H5N3O2/c14-13(15)10-3-1-2-9-8(10)6-11-12(9)7-4-5-7;11-9-2-1-3-10-8(9)6-12-13(10)7-4-5-7;11-10(12)7-3-1-2-6-5(7)4-8-9-6/h1-3,6-7H,4-5H2;1-3,6-7H,4-5,11H2;1-4H,(H,8,9).
What are the key properties of 1-cyclopropylindazol-4-amine;1-cyclopropyl-4-nitroindazole;4-nitro-1H-indazole?
1-cyclopropylindazol-4-amine;1-cyclopropyl-4-nitroindazole;4-nitro-1H-indazole has a molecular weight of 539.56 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylindazol-4-amine;1-cyclopropyl-4-nitroindazole;4-nitro-1H-indazole is sourced from PubChem (CID 157084509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).