methyl 3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyphenyl]carbamoyloxy]propanoate

C21H26ClN5O6 — CID 71205136

IUPACmethyl 3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyphenyl]carbamoyloxy]propanoate
SMILESCOC(=O)CCOC(=O)Nc1cc(OC)c(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c(OC)c1
InChIInChI=1S/C21H26ClN5O6/c1-21(2,3)17-16(22)19-24-18(26-27(19)25-17)15-12(30-4)9-11(10-13(15)31-5)23-20(29)33-8-7-14(28)32-6/h9-10,25H,7-8H2,1-6H3,(H,23,29)
InChIKeyFSDFAAMDHQLFJC-UHFFFAOYSA-N
MW479.92 g/mol
LogP3.80
Rot. Bonds7

About methyl 3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyphenyl]carbamoyloxy]propanoate

methyl 3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyphenyl]carbamoyloxy]propanoate (PubChem CID 71205136) has the molecular formula C21H26ClN5O6 and a molecular weight of 479.92 g/mol. Its IUPAC name is methyl 3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyphenyl]carbamoyloxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyphenyl]carbamoyloxy]propanoate
PubChem CID71205136
Molecular FormulaC21H26ClN5O6
Molecular Weight479.92 g/mol
Exact Mass479.16
IUPAC Namemethyl 3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyphenyl]carbamoyloxy]propanoate
SMILESCOC(=O)CCOC(=O)Nc1cc(OC)c(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c(OC)c1
InChIInChI=1S/C21H26ClN5O6/c1-21(2,3)17-16(22)19-24-18(26-27(19)25-17)15-12(30-4)9-11(10-13(15)31-5)23-20(29)33-8-7-14(28)32-6/h9-10,25H,7-8H2,1-6H3,(H,23,29)
InChIKeyFSDFAAMDHQLFJC-UHFFFAOYSA-N
XLogP3.80
TPSA129.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyphenyl]carbamoyloxy]propanoate with MolForge

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Related Compounds

hexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate
CID 58819710
methyl 3-[[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylphenyl]carbamoyloxy]propanoate
CID 71205011
methyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamate
CID 71205060
methyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-4-oxobutanoate
CID 71205105
2-hydroxyethyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methylphenyl]carbamate
CID 71205046
methyl 4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylanilino]-4-oxobutanoate
CID 71205146
[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate
CID 71205099
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide
CID 58819512
[3-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-hydroxyanilino]-2,2-dimethyl-3-oxopropyl] acetate
CID 136636073
N-[3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamoylamino]-4-(hydroxymethyl)phenyl]acetamide
CID 71205044
N-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide
CID 71205000
dodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate
CID 58819824

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyphenyl]carbamoyloxy]propanoate?
The IUPAC name of methyl 3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyphenyl]carbamoyloxy]propanoate (CID 71205136) is methyl 3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyphenyl]carbamoyloxy]propanoate.
What is the SMILES notation for methyl 3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyphenyl]carbamoyloxy]propanoate?
The canonical SMILES for methyl 3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyphenyl]carbamoyloxy]propanoate is COC(=O)CCOC(=O)Nc1cc(OC)c(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c(OC)c1.
What is the InChIKey of methyl 3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyphenyl]carbamoyloxy]propanoate?
The InChIKey is FSDFAAMDHQLFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O6/c1-21(2,3)17-16(22)19-24-18(26-27(19)25-17)15-12(30-4)9-11(10-13(15)31-5)23-20(29)33-8-7-14(28)32-6/h9-10,25H,7-8H2,1-6H3,(H,23,29).
What are the key properties of methyl 3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyphenyl]carbamoyloxy]propanoate?
methyl 3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyphenyl]carbamoyloxy]propanoate has a molecular weight of 479.92 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyphenyl]carbamoyloxy]propanoate is sourced from PubChem (CID 71205136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).