methyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-4-oxobutanoate

C20H24ClN5O4 — CID 71205105

IUPACmethyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)ccc1OC
InChIInChI=1S/C20H24ClN5O4/c1-20(2,3)17-16(21)19-23-18(25-26(19)24-17)11-6-7-13(29-4)12(10-11)22-14(27)8-9-15(28)30-5/h6-7,10,24H,8-9H2,1-5H3,(H,22,27)
InChIKeyCOEGCVKVHORESY-UHFFFAOYSA-N
MW433.90 g/mol
LogP3.58
Rot. Bonds6

About methyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-4-oxobutanoate

methyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-4-oxobutanoate (PubChem CID 71205105) has the molecular formula C20H24ClN5O4 and a molecular weight of 433.90 g/mol. Its IUPAC name is methyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-4-oxobutanoate
PubChem CID71205105
Molecular FormulaC20H24ClN5O4
Molecular Weight433.90 g/mol
Exact Mass433.15
IUPAC Namemethyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)ccc1OC
InChIInChI=1S/C20H24ClN5O4/c1-20(2,3)17-16(21)19-23-18(25-26(19)24-17)11-6-7-13(29-4)12(10-11)22-14(27)8-9-15(28)30-5/h6-7,10,24H,8-9H2,1-5H3,(H,22,27)
InChIKeyCOEGCVKVHORESY-UHFFFAOYSA-N
XLogP3.58
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-(dimethylamino)anilino]-4-oxobutanoate
CID 71205122
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
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
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
[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
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 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate
CID 110776706
methyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamate
CID 71205060
N-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide
CID 71205000
1-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-3-methylurea
CID 71205009
dodecyl 3-[[2-acetyloxy-5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoate
CID 58819552

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-4-oxobutanoate?
The IUPAC name of 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) is methyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1cc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)ccc1OC.
What is the InChIKey of methyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-4-oxobutanoate?
The InChIKey is COEGCVKVHORESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O4/c1-20(2,3)17-16(21)19-23-18(25-26(19)24-17)11-6-7-13(29-4)12(10-11)22-14(27)8-9-15(28)30-5/h6-7,10,24H,8-9H2,1-5H3,(H,22,27).
What are the key properties of methyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-4-oxobutanoate?
methyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-4-oxobutanoate has a molecular weight of 433.90 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-4-oxobutanoate is sourced from PubChem (CID 71205105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).