[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate

C28H32ClN5O4 — CID 20600187

IUPAC[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate
SMILESCc1ccc(OCC(=O)NC(CC(=O)OCC(C)(C)c2nnc3c(Cl)c(C)[nH]n23)c2ccccc2)c(C)c1
InChIInChI=1S/C28H32ClN5O4/c1-17-11-12-22(18(2)13-17)37-15-23(35)30-21(20-9-7-6-8-10-20)14-24(36)38-16-28(4,5)27-32-31-26-25(29)19(3)33-34(26)27/h6-13,21,33H,14-16H2,1-5H3,(H,30,35)
InChIKeyYVQJVTMWKABKOE-UHFFFAOYSA-N
MW538.05 g/mol
LogP4.78
Rot. Bonds10

About [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate

[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate (PubChem CID 20600187) has the molecular formula C28H32ClN5O4 and a molecular weight of 538.05 g/mol. Its IUPAC name is [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate
PubChem CID20600187
Molecular FormulaC28H32ClN5O4
Molecular Weight538.05 g/mol
Exact Mass537.21
IUPAC Name[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate
SMILESCc1ccc(OCC(=O)NC(CC(=O)OCC(C)(C)c2nnc3c(Cl)c(C)[nH]n23)c2ccccc2)c(C)c1
InChIInChI=1S/C28H32ClN5O4/c1-17-11-12-22(18(2)13-17)37-15-23(35)30-21(20-9-7-6-8-10-20)14-24(36)38-16-28(4,5)27-32-31-26-25(29)19(3)33-34(26)27/h6-13,21,33H,14-16H2,1-5H3,(H,30,35)
InChIKeyYVQJVTMWKABKOE-UHFFFAOYSA-N
XLogP4.78
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

N-(2-(6-Ethyl-7-(4-methylphenoxy)-1H-pyrazolo(1,5-b)(1,2,4)triazol-2-yl)propyl)-2-octadecyloxybenzamide
CID 22095222
6-methyl-2-(3-(4-(2-(2,4-di-tert-amylphenoxy)octaneamido)phenyl)propyl)-1H-pyrazolo(1,5-b)(1,2,4)triazole
CID 13668717
7-bromo-6-methyl-2-(3-(4-(2-(2,4-di-tert-amylphenoxy)octaneamido)phenyl)propyl)-1H-pyrazolo(1,5-b)(1,2,4)triazole
CID 13725308
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]octanamide
CID 15131557
2-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]acetamide
CID 15539186
2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-5-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]benzoic acid
CID 18336372
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(4-methylphenoxy)propanamide
CID 18716667
N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[(6-ethyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)oxy]benzamide
CID 18716984
N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide
CID 18724730
2-(2,4-dimethylphenoxy)-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]ethyl]hexanamide
CID 18731183
2-[2-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]-4-cyclohexylphenoxy]butanoic acid
CID 18731192
2-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-propan-2-ylphenoxy]-N-methylsulfonyldecanamide
CID 18731193

Frequently Asked Questions

What is the IUPAC name of [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate (CID 20600187) is [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate is Cc1ccc(OCC(=O)NC(CC(=O)OCC(C)(C)c2nnc3c(Cl)c(C)[nH]n23)c2ccccc2)c(C)c1.
What is the InChIKey of [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate?
The InChIKey is YVQJVTMWKABKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O4/c1-17-11-12-22(18(2)13-17)37-15-23(35)30-21(20-9-7-6-8-10-20)14-24(36)38-16-28(4,5)27-32-31-26-25(29)19(3)33-34(26)27/h6-13,21,33H,14-16H2,1-5H3,(H,30,35).
What are the key properties of [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate?
[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate has a molecular weight of 538.05 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 20600187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).