[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

C21H26ClN5O4 — CID 136636073

IUPAC[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
SMILESCC(=O)OCC(C)(C)C(=O)Nc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c(O)c1
InChIInChI=1S/C21H26ClN5O4/c1-11(28)31-10-21(5,6)19(30)23-12-7-8-13(14(29)9-12)17-24-18-15(22)16(20(2,3)4)25-27(18)26-17/h7-9,25,29H,10H2,1-6H3,(H,23,30)
InChIKeyKZQPPPZQMGBLRV-UHFFFAOYSA-N
MW447.92 g/mol
LogP3.91
Rot. Bonds5

About [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

[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 (PubChem CID 136636073) has the molecular formula C21H26ClN5O4 and a molecular weight of 447.92 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID136636073
Molecular FormulaC21H26ClN5O4
Molecular Weight447.92 g/mol
Exact Mass447.17
IUPAC Name[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
SMILESCC(=O)OCC(C)(C)C(=O)Nc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c(O)c1
InChIInChI=1S/C21H26ClN5O4/c1-11(28)31-10-21(5,6)19(30)23-12-7-8-13(14(29)9-12)17-24-18-15(22)16(20(2,3)4)25-27(18)26-17/h7-9,25,29H,10H2,1-6H3,(H,23,30)
InChIKeyKZQPPPZQMGBLRV-UHFFFAOYSA-N
XLogP3.91
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamate
CID 71205060
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-[[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
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
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
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide
CID 58819512
N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide
CID 23380002
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
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide
CID 58819573

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC(C)(C)C(=O)Nc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c(O)c1.
What is the InChIKey of [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?
The InChIKey is KZQPPPZQMGBLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O4/c1-11(28)31-10-21(5,6)19(30)23-12-7-8-13(14(29)9-12)17-24-18-15(22)16(20(2,3)4)25-27(18)26-17/h7-9,25,29H,10H2,1-6H3,(H,23,30).
What are the key properties of [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?
[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 has a molecular weight of 447.92 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 136636073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).