2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxoacetamide

C23H22N6O3 — CID 56524180

IUPAC2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxoacetamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)C(=O)c3c(C)nn(-c4ccccc4)c3C)n2)cc1
InChIInChI=1S/C23H22N6O3/c1-14-20(15(2)29(28-14)17-7-5-4-6-8-17)21(30)23(31)24-13-19-25-22(27-26-19)16-9-11-18(32-3)12-10-16/h4-12H,13H2,1-3H3,(H,24,31)(H,25,26,27)
InChIKeyYODJCOVTNLHSTO-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.78
Rot. Bonds7

About 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxoacetamide

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxoacetamide (PubChem CID 56524180) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxoacetamide
PubChem CID56524180
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxoacetamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)C(=O)c3c(C)nn(-c4ccccc4)c3C)n2)cc1
InChIInChI=1S/C23H22N6O3/c1-14-20(15(2)29(28-14)17-7-5-4-6-8-17)21(30)23(31)24-13-19-25-22(27-26-19)16-9-11-18(32-3)12-10-16/h4-12H,13H2,1-3H3,(H,24,31)(H,25,26,27)
InChIKeyYODJCOVTNLHSTO-UHFFFAOYSA-N
XLogP2.78
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 56524198
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-1-phenylbenzimidazole-5-carboxamide
CID 56524502
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9455836
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide
CID 18160313
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-oxoacetamide
CID 86825790
4-(benzimidazol-1-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56523639
5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 56524247
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride
CID 119319166
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 46410529
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 24550661
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913551

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxoacetamide?
The IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxoacetamide (CID 56524180) is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxoacetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxoacetamide?
The canonical SMILES for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxoacetamide is COc1ccc(-c2n[nH]c(CNC(=O)C(=O)c3c(C)nn(-c4ccccc4)c3C)n2)cc1.
What is the InChIKey of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxoacetamide?
The InChIKey is YODJCOVTNLHSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-14-20(15(2)29(28-14)17-7-5-4-6-8-17)21(30)23(31)24-13-19-25-22(27-26-19)16-9-11-18(32-3)12-10-16/h4-12H,13H2,1-3H3,(H,24,31)(H,25,26,27).
What are the key properties of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxoacetamide?
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxoacetamide has a molecular weight of 430.47 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxoacetamide is sourced from PubChem (CID 56524180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).