[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-acetyloxy-2-phenylacetate

C23H22ClN5O5 — CID 20600201

IUPAC[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-acetyloxy-2-phenylacetate
SMILESCC(=O)OC(C(=O)OCOCNc1cccc(-c2nc3c(Cl)c(C)[nH]n3n2)c1)c1ccccc1
InChIInChI=1S/C23H22ClN5O5/c1-14-19(24)22-26-21(28-29(22)27-14)17-9-6-10-18(11-17)25-12-32-13-33-23(31)20(34-15(2)30)16-7-4-3-5-8-16/h3-11,20,25,27H,12-13H2,1-2H3
InChIKeyZBGJHWWMJFQKPL-UHFFFAOYSA-N
MW483.91 g/mol
LogP3.88
Rot. Bonds9

About [3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-acetyloxy-2-phenylacetate

[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-acetyloxy-2-phenylacetate (PubChem CID 20600201) has the molecular formula C23H22ClN5O5 and a molecular weight of 483.91 g/mol. Its IUPAC name is [3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-acetyloxy-2-phenylacetate
PubChem CID20600201
Molecular FormulaC23H22ClN5O5
Molecular Weight483.91 g/mol
Exact Mass483.13
IUPAC Name[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-acetyloxy-2-phenylacetate
SMILESCC(=O)OC(C(=O)OCOCNc1cccc(-c2nc3c(Cl)c(C)[nH]n3n2)c1)c1ccccc1
InChIInChI=1S/C23H22ClN5O5/c1-14-19(24)22-26-21(28-29(22)27-14)17-9-6-10-18(11-17)25-12-32-13-33-23(31)20(34-15(2)30)16-7-4-3-5-8-16/h3-11,20,25,27H,12-13H2,1-2H3
InChIKeyZBGJHWWMJFQKPL-UHFFFAOYSA-N
XLogP3.88
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.91
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-acetyloxy-2-phenylacetate?
The IUPAC name of [3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-acetyloxy-2-phenylacetate (CID 20600201) is [3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-acetyloxy-2-phenylacetate.
What is the SMILES notation for [3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-acetyloxy-2-phenylacetate?
The canonical SMILES for [3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-acetyloxy-2-phenylacetate is CC(=O)OC(C(=O)OCOCNc1cccc(-c2nc3c(Cl)c(C)[nH]n3n2)c1)c1ccccc1.
What is the InChIKey of [3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-acetyloxy-2-phenylacetate?
The InChIKey is ZBGJHWWMJFQKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O5/c1-14-19(24)22-26-21(28-29(22)27-14)17-9-6-10-18(11-17)25-12-32-13-33-23(31)20(34-15(2)30)16-7-4-3-5-8-16/h3-11,20,25,27H,12-13H2,1-2H3.
What are the key properties of [3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-acetyloxy-2-phenylacetate?
[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-acetyloxy-2-phenylacetate has a molecular weight of 483.91 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 20600201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).