N,5-dimethyl-1-(3-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]triazole-4-carboxamide

C23H23N7O3 — CID 55970274

IUPACN,5-dimethyl-1-(3-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]triazole-4-carboxamide
SMILESCc1c(C(=O)N(C)CCCc2cc(-c3ccccc3)n[nH]2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H23N7O3/c1-16-22(26-27-29(16)19-11-6-12-20(15-19)30(32)33)23(31)28(2)13-7-10-18-14-21(25-24-18)17-8-4-3-5-9-17/h3-6,8-9,11-12,14-15H,7,10,13H2,1-2H3,(H,24,25)
InChIKeyRDWDSFWRNGOHGE-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.58
Rot. Bonds8

About N,5-dimethyl-1-(3-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]triazole-4-carboxamide

N,5-dimethyl-1-(3-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]triazole-4-carboxamide (PubChem CID 55970274) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is N,5-dimethyl-1-(3-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN,5-dimethyl-1-(3-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]triazole-4-carboxamide
PubChem CID55970274
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC NameN,5-dimethyl-1-(3-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]triazole-4-carboxamide
SMILESCc1c(C(=O)N(C)CCCc2cc(-c3ccccc3)n[nH]2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H23N7O3/c1-16-22(26-27-29(16)19-11-6-12-20(15-19)30(32)33)23(31)28(2)13-7-10-18-14-21(25-24-18)17-8-4-3-5-9-17/h3-6,8-9,11-12,14-15H,7,10,13H2,1-2H3,(H,24,25)
InChIKeyRDWDSFWRNGOHGE-UHFFFAOYSA-N
XLogP3.58
TPSA122.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,5-dimethyl-1-(3-nitrophenyl)-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]triazole-4-carboxamide
CID 55959382
N,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide
CID 55970280
N-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide
CID 55813861
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
N,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide
CID 60549883
N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55523547
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
CID 112827241
N,3-dimethyl-4-oxo-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]phthalazine-1-carboxamide
CID 55813894
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]acetamide
CID 55814054
N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55766740

Frequently Asked Questions

What is the IUPAC name of N,5-dimethyl-1-(3-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]triazole-4-carboxamide?
The IUPAC name of N,5-dimethyl-1-(3-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]triazole-4-carboxamide (CID 55970274) is N,5-dimethyl-1-(3-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]triazole-4-carboxamide.
What is the SMILES notation for N,5-dimethyl-1-(3-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]triazole-4-carboxamide?
The canonical SMILES for N,5-dimethyl-1-(3-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]triazole-4-carboxamide is Cc1c(C(=O)N(C)CCCc2cc(-c3ccccc3)n[nH]2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N,5-dimethyl-1-(3-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]triazole-4-carboxamide?
The InChIKey is RDWDSFWRNGOHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-16-22(26-27-29(16)19-11-6-12-20(15-19)30(32)33)23(31)28(2)13-7-10-18-14-21(25-24-18)17-8-4-3-5-9-17/h3-6,8-9,11-12,14-15H,7,10,13H2,1-2H3,(H,24,25).
What are the key properties of N,5-dimethyl-1-(3-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]triazole-4-carboxamide?
N,5-dimethyl-1-(3-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]triazole-4-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethyl-1-(3-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]triazole-4-carboxamide is sourced from PubChem (CID 55970274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).