N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide

C18H18N4O3 — CID 60550799

IUPACN-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide
SMILESCC(C)N(Cc1ccccc1)C(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H18N4O3/c1-12(2)21(11-13-6-4-3-5-7-13)18(23)17-15-10-14(22(24)25)8-9-16(15)19-20-17/h3-10,12H,11H2,1-2H3,(H,19,20)
InChIKeyQLKVSLLEFCLHQH-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.52
Rot. Bonds5

About N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide

N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide (PubChem CID 60550799) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide
PubChem CID60550799
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide
SMILESCC(C)N(Cc1ccccc1)C(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H18N4O3/c1-12(2)21(11-13-6-4-3-5-7-13)18(23)17-15-10-14(22(24)25)8-9-16(15)19-20-17/h3-10,12H,11H2,1-2H3,(H,19,20)
InChIKeyQLKVSLLEFCLHQH-UHFFFAOYSA-N
XLogP3.52
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide
CID 35411829
N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide
CID 119495670
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 134060274
(2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid
CID 119368722
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 35412407
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 51938630
N-(1-hydroxypropan-2-yl)-5-nitro-1H-indazole-3-carboxamide
CID 78856338
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 60574064
N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide
CID 111480035
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 134060234
N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 35413373
N-[(2S)-1-aminopropan-2-yl]-5-nitro-1H-indazole-3-carboxamide;hydrochloride
CID 120504848

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide?
The IUPAC name of N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide (CID 60550799) is N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide.
What is the SMILES notation for N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide?
The canonical SMILES for N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide is CC(C)N(Cc1ccccc1)C(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide?
The InChIKey is QLKVSLLEFCLHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-12(2)21(11-13-6-4-3-5-7-13)18(23)17-15-10-14(22(24)25)8-9-16(15)19-20-17/h3-10,12H,11H2,1-2H3,(H,19,20).
What are the key properties of N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide?
N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide is sourced from PubChem (CID 60550799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).