5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide

C22H20N8O4 — CID 55953271

IUPAC5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cccc(NC(=O)Cn3cccn3)c2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H20N8O4/c1-15-21(26-27-29(15)18-7-3-8-19(12-18)30(33)34)22(32)23-13-16-5-2-6-17(11-16)25-20(31)14-28-10-4-9-24-28/h2-12H,13-14H2,1H3,(H,23,32)(H,25,31)
InChIKeyCYPRESUBZWHZAE-UHFFFAOYSA-N
MW460.45 g/mol
LogP2.25
Rot. Bonds8

About 5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide

5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide (PubChem CID 55953271) has the molecular formula C22H20N8O4 and a molecular weight of 460.45 g/mol. Its IUPAC name is 5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide
PubChem CID55953271
Molecular FormulaC22H20N8O4
Molecular Weight460.45 g/mol
Exact Mass460.16
IUPAC Name5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cccc(NC(=O)Cn3cccn3)c2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H20N8O4/c1-15-21(26-27-29(15)18-7-3-8-19(12-18)30(33)34)22(32)23-13-16-5-2-6-17(11-16)25-20(31)14-28-10-4-9-24-28/h2-12H,13-14H2,1H3,(H,23,32)(H,25,31)
InChIKeyCYPRESUBZWHZAE-UHFFFAOYSA-N
XLogP2.25
TPSA149.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide
CID 55953520
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55855415
5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide
CID 78868508
5-methyl-1-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55513129
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55886933
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55608792
N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089169
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide (CID 55953271) is 5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide is Cc1c(C(=O)NCc2cccc(NC(=O)Cn3cccn3)c2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide?
The InChIKey is CYPRESUBZWHZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O4/c1-15-21(26-27-29(15)18-7-3-8-19(12-18)30(33)34)22(32)23-13-16-5-2-6-17(11-16)25-20(31)14-28-10-4-9-24-28/h2-12H,13-14H2,1H3,(H,23,32)(H,25,31).
What are the key properties of 5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide?
5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide has a molecular weight of 460.45 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 55953271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).