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

C22H28ClN5O4 — CID 20600186

IUPAC[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]propanoate
SMILESCc1ccc(OCC(=O)NC(C)C(=O)OCC(C)(C)c2nnc3c(Cl)c(C)[nH]n23)c(C)c1
InChIInChI=1S/C22H28ClN5O4/c1-12-7-8-16(13(2)9-12)31-10-17(29)24-15(4)20(30)32-11-22(5,6)21-26-25-19-18(23)14(3)27-28(19)21/h7-9,15,27H,10-11H2,1-6H3,(H,24,29)
InChIKeyYARPYSIDYCOECK-UHFFFAOYSA-N
MW461.95 g/mol
LogP3.04
Rot. Bonds8

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

[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]propanoate (PubChem CID 20600186) has the molecular formula C22H28ClN5O4 and a molecular weight of 461.95 g/mol. Its IUPAC name is [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]propanoate.

Molecular Properties

Compound Name[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]propanoate
PubChem CID20600186
Molecular FormulaC22H28ClN5O4
Molecular Weight461.95 g/mol
Exact Mass461.18
IUPAC Name[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]propanoate
SMILESCc1ccc(OCC(=O)NC(C)C(=O)OCC(C)(C)c2nnc3c(Cl)c(C)[nH]n23)c(C)c1
InChIInChI=1S/C22H28ClN5O4/c1-12-7-8-16(13(2)9-12)31-10-17(29)24-15(4)20(30)32-11-22(5,6)21-26-25-19-18(23)14(3)27-28(19)21/h7-9,15,27H,10-11H2,1-6H3,(H,24,29)
InChIKeyYARPYSIDYCOECK-UHFFFAOYSA-N
XLogP3.04
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[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
3-[4-[4-tert-butyl-2-[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]phenoxy]butanoylamino]propanoic acid
CID 18731216
4-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-methylphenoxy]butanoic acid
CID 18731228
N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide
CID 18737827
N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,5-dimethylphenoxy)propanamide
CID 18740405
[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
[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[2-[4-(dimethylsulfamoylamino)phenoxy]tetradecanoylamino]propanoate
CID 20600188
N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2,4-dimethylphenoxy)propanamide
CID 20600260

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] 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]propanoate?
The IUPAC name of [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]propanoate (CID 20600186) is [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]propanoate.
What is the SMILES notation for [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]propanoate?
The canonical SMILES for [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]propanoate is Cc1ccc(OCC(=O)NC(C)C(=O)OCC(C)(C)c2nnc3c(Cl)c(C)[nH]n23)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] 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]propanoate?
The InChIKey is YARPYSIDYCOECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O4/c1-12-7-8-16(13(2)9-12)31-10-17(29)24-15(4)20(30)32-11-22(5,6)21-26-25-19-18(23)14(3)27-28(19)21/h7-9,15,27H,10-11H2,1-6H3,(H,24,29).
What are the key properties of [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]propanoate?
[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]propanoate has a molecular weight of 461.95 g/mol, XLogP of 3.04, 8 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] 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]propanoate is sourced from PubChem (CID 20600186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).