N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide

C12H15N5O3 — CID 119495670

IUPACN-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide
SMILESCC(N)CCNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H15N5O3/c1-7(13)4-5-14-12(18)11-9-6-8(17(19)20)2-3-10(9)15-16-11/h2-3,6-7H,4-5,13H2,1H3,(H,14,18)(H,15,16)
InChIKeyKBILZFYYWREDRX-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.94
Rot. Bonds5

About N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide

N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide (PubChem CID 119495670) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide
PubChem CID119495670
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC NameN-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide
SMILESCC(N)CCNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H15N5O3/c1-7(13)4-5-14-12(18)11-9-6-8(17(19)20)2-3-10(9)15-16-11/h2-3,6-7H,4-5,13H2,1H3,(H,14,18)(H,15,16)
InChIKeyKBILZFYYWREDRX-UHFFFAOYSA-N
XLogP0.94
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide
CID 111429041
N-(1-hydroxypropan-2-yl)-5-nitro-1H-indazole-3-carboxamide
CID 78856338
5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide
CID 35411829
N-[(2S)-1-aminopropan-2-yl]-5-nitro-1H-indazole-3-carboxamide;hydrochloride
CID 120504848
N-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 95767268
N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide
CID 111480035
N-[2-[(R)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 95767269
(2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid
CID 119368722
N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide
CID 60550799
5-nitro-N-(4-propan-2-yloxyphenyl)-1H-indazole-3-carboxamide
CID 60516598
N-(4-aminocyclohexyl)-5-nitro-1H-indazole-3-carboxamide
CID 119475210
5-nitro-N-(3-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide;hydrochloride
CID 119391354

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide?
The IUPAC name of N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide (CID 119495670) is N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide?
The canonical SMILES for N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide is CC(N)CCNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide?
The InChIKey is KBILZFYYWREDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-7(13)4-5-14-12(18)11-9-6-8(17(19)20)2-3-10(9)15-16-11/h2-3,6-7H,4-5,13H2,1H3,(H,14,18)(H,15,16).
What are the key properties of N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide?
N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide has a molecular weight of 277.28 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide is sourced from PubChem (CID 119495670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).