N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide

C18H18N4O4 — CID 35413373

IUPACN-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide
SMILESCc1ccccc1OCCN(C)C(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H18N4O4/c1-12-5-3-4-6-16(12)26-10-9-21(2)18(23)17-14-11-13(22(24)25)7-8-15(14)19-20-17/h3-8,11H,9-10H2,1-2H3,(H,19,20)
InChIKeyZPYSDSMLAOHRLH-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.93
Rot. Bonds6

About N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide

N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide (PubChem CID 35413373) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide
PubChem CID35413373
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC NameN-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide
SMILESCc1ccccc1OCCN(C)C(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H18N4O4/c1-12-5-3-4-6-16(12)26-10-9-21(2)18(23)17-14-11-13(22(24)25)7-8-15(14)19-20-17/h3-8,11H,9-10H2,1-2H3,(H,19,20)
InChIKeyZPYSDSMLAOHRLH-UHFFFAOYSA-N
XLogP2.93
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
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

4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56560133
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 35412407
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 134060234
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 134060274
N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 51241771
N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide
CID 60550799
N-[2-(4-fluorophenoxy)ethyl]-N-methyl-1H-indazole-3-carboxamide
CID 18119662
5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide
CID 35411829
2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate
CID 7684598
N-[2-(4-bromophenoxy)ethyl]-N-methyl-1H-indazole-3-carboxamide
CID 4787427
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 51938630
5-amino-N-(2-ethoxyethyl)-N-methyl-1H-indazole-3-carboxamide
CID 81053101

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide?
The IUPAC name of N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide (CID 35413373) is N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide?
The canonical SMILES for N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide is Cc1ccccc1OCCN(C)C(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide?
The InChIKey is ZPYSDSMLAOHRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-12-5-3-4-6-16(12)26-10-9-21(2)18(23)17-14-11-13(22(24)25)7-8-15(14)19-20-17/h3-8,11H,9-10H2,1-2H3,(H,19,20).
What are the key properties of N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide?
N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide has a molecular weight of 354.37 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide is sourced from PubChem (CID 35413373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).