N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

C23H23N7O3 — CID 55855415

IUPACN-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1cc(C)n(Cc2cccc(CNC(=O)c3nnn(-c4cccc([N+](=O)[O-])c4)c3C)c2)n1
InChIInChI=1S/C23H23N7O3/c1-15-10-16(2)28(26-15)14-19-7-4-6-18(11-19)13-24-23(31)22-17(3)29(27-25-22)20-8-5-9-21(12-20)30(32)33/h4-12H,13-14H2,1-3H3,(H,24,31)
InChIKeyJRQSFHTWRZIUOA-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.28
Rot. Bonds7

About N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 55855415) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID55855415
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC NameN-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1cc(C)n(Cc2cccc(CNC(=O)c3nnn(-c4cccc([N+](=O)[O-])c4)c3C)c2)n1
InChIInChI=1S/C23H23N7O3/c1-15-10-16(2)28(26-15)14-19-7-4-6-18(11-19)13-24-23(31)22-17(3)29(27-25-22)20-8-5-9-21(12-20)30(32)33/h4-12H,13-14H2,1-3H3,(H,24,31)
InChIKeyJRQSFHTWRZIUOA-UHFFFAOYSA-N
XLogP3.28
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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CID 78868508
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5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
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CID 134002140
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
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CID 55608792
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55886933
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (CID 55855415) is N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is Cc1cc(C)n(Cc2cccc(CNC(=O)c3nnn(-c4cccc([N+](=O)[O-])c4)c3C)c2)n1.
What is the InChIKey of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is JRQSFHTWRZIUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-15-10-16(2)28(26-15)14-19-7-4-6-18(11-19)13-24-23(31)22-17(3)29(27-25-22)20-8-5-9-21(12-20)30(32)33/h4-12H,13-14H2,1-3H3,(H,24,31).
What are the key properties of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 55855415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).