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

C21H20FN5O3 — CID 20600245

IUPAC[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCOCNc2ccc(-c3nc4c(F)c(C)[nH]n4n3)cc2)cc1
InChIInChI=1S/C21H20FN5O3/c1-13-3-5-16(6-4-13)21(28)30-12-29-11-23-17-9-7-15(8-10-17)19-24-20-18(22)14(2)25-27(20)26-19/h3-10,23,25H,11-12H2,1-2H3
InChIKeyMURKLHXXCOGDEK-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.68
Rot. Bonds7

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

[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylbenzoate (PubChem CID 20600245) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylbenzoate.

Molecular Properties

Compound Name[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylbenzoate
PubChem CID20600245
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCOCNc2ccc(-c3nc4c(F)c(C)[nH]n4n3)cc2)cc1
InChIInChI=1S/C21H20FN5O3/c1-13-3-5-16(6-4-13)21(28)30-12-29-11-23-17-9-7-15(8-10-17)19-24-20-18(22)14(2)25-27(20)26-19/h3-10,23,25H,11-12H2,1-2H3
InChIKeyMURKLHXXCOGDEK-UHFFFAOYSA-N
XLogP3.68
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylbenzoate?
The IUPAC name of [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylbenzoate (CID 20600245) is [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylbenzoate.
What is the SMILES notation for [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylbenzoate?
The canonical SMILES for [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylbenzoate is Cc1ccc(C(=O)OCOCNc2ccc(-c3nc4c(F)c(C)[nH]n4n3)cc2)cc1.
What is the InChIKey of [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylbenzoate?
The InChIKey is MURKLHXXCOGDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-13-3-5-16(6-4-13)21(28)30-12-29-11-23-17-9-7-15(8-10-17)19-24-20-18(22)14(2)25-27(20)26-19/h3-10,23,25H,11-12H2,1-2H3.
What are the key properties of [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylbenzoate?
[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylbenzoate has a molecular weight of 409.42 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylbenzoate is sourced from PubChem (CID 20600245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).