[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate

C19H22ClN5O3 — CID 71205099

About [3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate

[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate (PubChem CID 71205099) has the molecular formula C19H22ClN5O3 and a molecular weight of 403.87 g/mol. Its IUPAC name is [3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate.

Molecular Properties

• Compound Name: [3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate
• PubChem CID: 71205099
• Molecular Formula: C19H22ClN5O3
• Molecular Weight: 403.87 g/mol
• Exact Mass: 403.14
• IUPAC Name: [3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate
• SMILES: CC(=O)OCCC(=O)Nc1cccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c1
• InChI: InChI=1S/C19H22ClN5O3/c1-11(26)28-9-8-14(27)21-13-7-5-6-12(10-13)17-22-18-15(20)16(19(2,3)4)23-25(18)24-17/h5-7,10,23H,8-9H2,1-4H3,(H,21,27)
• InChIKey: VVZHEZBZQLMJHY-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.87
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate?

The IUPAC name of [3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate (CID 71205099) is [3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate.

What is the SMILES notation for [3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate?

The canonical SMILES for [3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate is CC(=O)OCCC(=O)Nc1cccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c1.

What is the InChIKey of [3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate?

The InChIKey is VVZHEZBZQLMJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O3/c1-11(26)28-9-8-14(27)21-13-7-5-6-12(10-13)17-22-18-15(20)16(19(2,3)4)23-25(18)24-17/h5-7,10,23H,8-9H2,1-4H3,(H,21,27).

What are the key properties of [3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate?

[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate has a molecular weight of 403.87 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate is sourced from PubChem (CID 71205099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).