N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-nitro-1H-indazole-3-carboxamide

C20H20N6O3 — CID 60574064

IUPACN-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-nitro-1H-indazole-3-carboxamide
SMILESCN(C)CCN(Cc1ccc(C#N)cc1)C(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H20N6O3/c1-24(2)9-10-25(13-15-5-3-14(12-21)4-6-15)20(27)19-17-11-16(26(28)29)7-8-18(17)22-23-19/h3-8,11H,9-10,13H2,1-2H3,(H,22,23)
InChIKeyAOQFGRZIGJGVQM-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.55
Rot. Bonds7

About N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-nitro-1H-indazole-3-carboxamide

N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-nitro-1H-indazole-3-carboxamide (PubChem CID 60574064) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-nitro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-nitro-1H-indazole-3-carboxamide
PubChem CID60574064
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC NameN-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-nitro-1H-indazole-3-carboxamide
SMILESCN(C)CCN(Cc1ccc(C#N)cc1)C(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H20N6O3/c1-24(2)9-10-25(13-15-5-3-14(12-21)4-6-15)20(27)19-17-11-16(26(28)29)7-8-18(17)22-23-19/h3-8,11H,9-10,13H2,1-2H3,(H,22,23)
InChIKeyAOQFGRZIGJGVQM-UHFFFAOYSA-N
XLogP2.55
TPSA119.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 134060274
N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide
CID 60550799
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 55725992
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 134060234
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 35412407
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-iodobenzamide
CID 55717328
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 55873860
N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 35413373
3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
CID 55717517
N-[(4-fluoro-3-methylphenyl)methyl]-5-nitro-1H-indazole-3-carboxamide
CID 35413572
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1H-indazole-7-carboxamide
CID 60573923
N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide
CID 111429041

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-nitro-1H-indazole-3-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-nitro-1H-indazole-3-carboxamide (CID 60574064) is N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-nitro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-nitro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-nitro-1H-indazole-3-carboxamide is CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-nitro-1H-indazole-3-carboxamide?
The InChIKey is AOQFGRZIGJGVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-24(2)9-10-25(13-15-5-3-14(12-21)4-6-15)20(27)19-17-11-16(26(28)29)7-8-18(17)22-23-19/h3-8,11H,9-10,13H2,1-2H3,(H,22,23).
What are the key properties of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-nitro-1H-indazole-3-carboxamide?
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-nitro-1H-indazole-3-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-nitro-1H-indazole-3-carboxamide is sourced from PubChem (CID 60574064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).