5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

C21H21N7O3 — CID 56524247

IUPAC5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)C3=NN(c4ccccc4)C(C(N)=O)C3)n2)cc1
InChIInChI=1S/C21H21N7O3/c1-31-15-9-7-13(8-10-15)20-24-18(25-26-20)12-23-21(30)16-11-17(19(22)29)28(27-16)14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3,(H2,22,29)(H,23,30)(H,24,25,26)
InChIKeyNYJJGROWYIWWED-UHFFFAOYSA-N
MW419.45 g/mol
LogP1.22
Rot. Bonds7

About 5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 56524247) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is 5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID56524247
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)C3=NN(c4ccccc4)C(C(N)=O)C3)n2)cc1
InChIInChI=1S/C21H21N7O3/c1-31-15-9-7-13(8-10-15)20-24-18(25-26-20)12-23-21(30)16-11-17(19(22)29)28(27-16)14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3,(H2,22,29)(H,23,30)(H,24,25,26)
InChIKeyNYJJGROWYIWWED-UHFFFAOYSA-N
XLogP1.22
TPSA138.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-5-N-[(2,5-dimethoxyphenyl)methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39999616
5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 101435165
methyl 3-[(3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 55565942
(3S)-5-N-(2-phenoxyethyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 32935230
(3R)-5-N-(furan-3-ylmethyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 94066190
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-1-phenylbenzimidazole-5-carboxamide
CID 56524502
1-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide
CID 119319187
4-(benzimidazol-1-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56523639
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-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46434400
3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide
CID 56527807

Frequently Asked Questions

What is the IUPAC name of 5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of 5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (CID 56524247) is 5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for 5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for 5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is COc1ccc(-c2n[nH]c(CNC(=O)C3=NN(c4ccccc4)C(C(N)=O)C3)n2)cc1.
What is the InChIKey of 5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is NYJJGROWYIWWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-31-15-9-7-13(8-10-15)20-24-18(25-26-20)12-23-21(30)16-11-17(19(22)29)28(27-16)14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3,(H2,22,29)(H,23,30)(H,24,25,26).
What are the key properties of 5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 419.45 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 56524247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).