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

C12H14N4O4 — CID 111429041

IUPACN-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide
SMILESCC(O)CCNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H14N4O4/c1-7(17)4-5-13-12(18)11-9-6-8(16(19)20)2-3-10(9)14-15-11/h2-3,6-7,17H,4-5H2,1H3,(H,13,18)(H,14,15)
InChIKeyRPGURZRSWXOIDC-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.97
Rot. Bonds5

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

N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide (PubChem CID 111429041) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide
PubChem CID111429041
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC NameN-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide
SMILESCC(O)CCNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H14N4O4/c1-7(17)4-5-13-12(18)11-9-6-8(16(19)20)2-3-10(9)14-15-11/h2-3,6-7,17H,4-5H2,1H3,(H,13,18)(H,14,15)
InChIKeyRPGURZRSWXOIDC-UHFFFAOYSA-N
XLogP0.97
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.97
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'}

Analyze N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide
CID 119495670
N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide
CID 111480035
N-(1-hydroxypropan-2-yl)-5-nitro-1H-indazole-3-carboxamide
CID 78856338
N-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 95767268
5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide
CID 35411829
N-[2-[(R)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 95767269
N-[(2S)-1-aminopropan-2-yl]-5-nitro-1H-indazole-3-carboxamide;hydrochloride
CID 120504848
(2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid
CID 119368722
5-nitro-N-(3-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide;hydrochloride
CID 119391354
5-nitro-N-(4-propan-2-yloxyphenyl)-1H-indazole-3-carboxamide
CID 60516598
N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide
CID 60550799
N-cycloheptyl-5-nitro-1H-indazole-3-carboxamide
CID 35375238

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide?
The IUPAC name of N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide (CID 111429041) is N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide?
The canonical SMILES for N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide is CC(O)CCNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide?
The InChIKey is RPGURZRSWXOIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-7(17)4-5-13-12(18)11-9-6-8(16(19)20)2-3-10(9)14-15-11/h2-3,6-7,17H,4-5H2,1H3,(H,13,18)(H,14,15).
What are the key properties of N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide?
N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide has a molecular weight of 278.27 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide is sourced from PubChem (CID 111429041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).