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

C20H15ClF3N5O3 — CID 20600200

IUPAC[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2,3,4-trifluorobenzoate
SMILESCc1[nH]n2nc(-c3cccc(NCOCOC(=O)c4ccc(F)c(F)c4F)c3)nc2c1Cl
InChIInChI=1S/C20H15ClF3N5O3/c1-10-15(21)19-26-18(28-29(19)27-10)11-3-2-4-12(7-11)25-8-31-9-32-20(30)13-5-6-14(22)17(24)16(13)23/h2-7,25,27H,8-9H2,1H3
InChIKeyIHDUGJVOCHLTFG-UHFFFAOYSA-N
MW465.82 g/mol
LogP4.30
Rot. Bonds7

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

[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2,3,4-trifluorobenzoate (PubChem CID 20600200) has the molecular formula C20H15ClF3N5O3 and a molecular weight of 465.82 g/mol. Its IUPAC name is [3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2,3,4-trifluorobenzoate.

Molecular Properties

Compound Name[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2,3,4-trifluorobenzoate
PubChem CID20600200
Molecular FormulaC20H15ClF3N5O3
Molecular Weight465.82 g/mol
Exact Mass465.08
IUPAC Name[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2,3,4-trifluorobenzoate
SMILESCc1[nH]n2nc(-c3cccc(NCOCOC(=O)c4ccc(F)c(F)c4F)c3)nc2c1Cl
InChIInChI=1S/C20H15ClF3N5O3/c1-10-15(21)19-26-18(28-29(19)27-10)11-3-2-4-12(7-11)25-8-31-9-32-20(30)13-5-6-14(22)17(24)16(13)23/h2-7,25,27H,8-9H2,1H3
InChIKeyIHDUGJVOCHLTFG-UHFFFAOYSA-N
XLogP4.30
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.82
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 2,3,4-trifluorobenzoate?
The IUPAC name of [3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2,3,4-trifluorobenzoate (CID 20600200) is [3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2,3,4-trifluorobenzoate.
What is the SMILES notation for [3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2,3,4-trifluorobenzoate?
The canonical SMILES for [3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2,3,4-trifluorobenzoate is Cc1[nH]n2nc(-c3cccc(NCOCOC(=O)c4ccc(F)c(F)c4F)c3)nc2c1Cl.
What is the InChIKey of [3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2,3,4-trifluorobenzoate?
The InChIKey is IHDUGJVOCHLTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O3/c1-10-15(21)19-26-18(28-29(19)27-10)11-3-2-4-12(7-11)25-8-31-9-32-20(30)13-5-6-14(22)17(24)16(13)23/h2-7,25,27H,8-9H2,1H3.
What are the key properties of [3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2,3,4-trifluorobenzoate?
[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2,3,4-trifluorobenzoate has a molecular weight of 465.82 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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 2,3,4-trifluorobenzoate is sourced from PubChem (CID 20600200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).