N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide

C15H20N4O4 — CID 111480035

IUPACN-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide
SMILESCC(O)CC(C)(C)CNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H20N4O4/c1-9(20)7-15(2,3)8-16-14(21)13-11-6-10(19(22)23)4-5-12(11)17-18-13/h4-6,9,20H,7-8H2,1-3H3,(H,16,21)(H,17,18)
InChIKeyAXJLXUKJKOESQL-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.00
Rot. Bonds6

About N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide

N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide (PubChem CID 111480035) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide
PubChem CID111480035
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC NameN-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide
SMILESCC(O)CC(C)(C)CNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H20N4O4/c1-9(20)7-15(2,3)8-16-14(21)13-11-6-10(19(22)23)4-5-12(11)17-18-13/h4-6,9,20H,7-8H2,1-3H3,(H,16,21)(H,17,18)
InChIKeyAXJLXUKJKOESQL-UHFFFAOYSA-N
XLogP2.00
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.00
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
N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide
CID 119495670
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
N-(4-hydroxy-2,2-dimethylpentyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 111480109
5-nitro-N-(4-propan-2-yloxyphenyl)-1H-indazole-3-carboxamide
CID 60516598
methyl 2-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]pentanoate
CID 60582343
5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-indazole-3-carboxamide
CID 119510662

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide?
The IUPAC name of N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide (CID 111480035) is N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide?
The canonical SMILES for N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide is CC(O)CC(C)(C)CNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide?
The InChIKey is AXJLXUKJKOESQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-9(20)7-15(2,3)8-16-14(21)13-11-6-10(19(22)23)4-5-12(11)17-18-13/h4-6,9,20H,7-8H2,1-3H3,(H,16,21)(H,17,18).
What are the key properties of N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide?
N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide has a molecular weight of 320.35 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide is sourced from PubChem (CID 111480035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).