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

C25H27N7O3 — CID 55959382

IUPACN,5-dimethyl-1-(3-nitrophenyl)-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]triazole-4-carboxamide
SMILESCc1c(C(=O)N(C)CCCCCc2cc(-c3ccccc3)n[nH]2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H27N7O3/c1-18-24(28-29-31(18)21-13-9-14-22(17-21)32(34)35)25(33)30(2)15-8-4-7-12-20-16-23(27-26-20)19-10-5-3-6-11-19/h3,5-6,9-11,13-14,16-17H,4,7-8,12,15H2,1-2H3,(H,26,27)
InChIKeyKYICSAXKBIWVEI-UHFFFAOYSA-N
MW473.54 g/mol
LogP4.36
Rot. Bonds10

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

N,5-dimethyl-1-(3-nitrophenyl)-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]triazole-4-carboxamide (PubChem CID 55959382) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is N,5-dimethyl-1-(3-nitrophenyl)-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN,5-dimethyl-1-(3-nitrophenyl)-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]triazole-4-carboxamide
PubChem CID55959382
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC NameN,5-dimethyl-1-(3-nitrophenyl)-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]triazole-4-carboxamide
SMILESCc1c(C(=O)N(C)CCCCCc2cc(-c3ccccc3)n[nH]2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H27N7O3/c1-18-24(28-29-31(18)21-13-9-14-22(17-21)32(34)35)25(33)30(2)15-8-4-7-12-20-16-23(27-26-20)19-10-5-3-6-11-19/h3,5-6,9-11,13-14,16-17H,4,7-8,12,15H2,1-2H3,(H,26,27)
InChIKeyKYICSAXKBIWVEI-UHFFFAOYSA-N
XLogP4.36
TPSA122.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]triazole-4-carboxamide
CID 55970274
N,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide
CID 60549883
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,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
N,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide
CID 55970280
4-amino-N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide;hydrochloride
CID 119737086
N-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide
CID 55813861
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
5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide
CID 55675132

Frequently Asked Questions

What is the IUPAC name of N,5-dimethyl-1-(3-nitrophenyl)-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]triazole-4-carboxamide?
The IUPAC name of N,5-dimethyl-1-(3-nitrophenyl)-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]triazole-4-carboxamide (CID 55959382) is N,5-dimethyl-1-(3-nitrophenyl)-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]triazole-4-carboxamide.
What is the SMILES notation for N,5-dimethyl-1-(3-nitrophenyl)-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]triazole-4-carboxamide?
The canonical SMILES for N,5-dimethyl-1-(3-nitrophenyl)-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]triazole-4-carboxamide is Cc1c(C(=O)N(C)CCCCCc2cc(-c3ccccc3)n[nH]2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N,5-dimethyl-1-(3-nitrophenyl)-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]triazole-4-carboxamide?
The InChIKey is KYICSAXKBIWVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-18-24(28-29-31(18)21-13-9-14-22(17-21)32(34)35)25(33)30(2)15-8-4-7-12-20-16-23(27-26-20)19-10-5-3-6-11-19/h3,5-6,9-11,13-14,16-17H,4,7-8,12,15H2,1-2H3,(H,26,27).
What are the key properties of N,5-dimethyl-1-(3-nitrophenyl)-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]triazole-4-carboxamide?
N,5-dimethyl-1-(3-nitrophenyl)-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]triazole-4-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 4.36, 10 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-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]triazole-4-carboxamide is sourced from PubChem (CID 55959382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).