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

C24H20BrN5O3 — CID 20600197

IUPAC[3-(7-bromo-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl naphthalene-2-carboxylate
SMILESCc1[nH]n2nc(-c3cccc(NCOCOC(=O)c4ccc5ccccc5c4)c3)nc2c1Br
InChIInChI=1S/C24H20BrN5O3/c1-15-21(25)23-27-22(29-30(23)28-15)18-7-4-8-20(12-18)26-13-32-14-33-24(31)19-10-9-16-5-2-3-6-17(16)11-19/h2-12,26,28H,13-14H2,1H3
InChIKeyWJMBMZADWGRERS-UHFFFAOYSA-N
MW506.36 g/mol
LogP5.15
Rot. Bonds7

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

[3-(7-bromo-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl naphthalene-2-carboxylate (PubChem CID 20600197) has the molecular formula C24H20BrN5O3 and a molecular weight of 506.36 g/mol. Its IUPAC name is [3-(7-bromo-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name[3-(7-bromo-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl naphthalene-2-carboxylate
PubChem CID20600197
Molecular FormulaC24H20BrN5O3
Molecular Weight506.36 g/mol
Exact Mass505.07
IUPAC Name[3-(7-bromo-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl naphthalene-2-carboxylate
SMILESCc1[nH]n2nc(-c3cccc(NCOCOC(=O)c4ccc5ccccc5c4)c3)nc2c1Br
InChIInChI=1S/C24H20BrN5O3/c1-15-21(25)23-27-22(29-30(23)28-15)18-7-4-8-20(12-18)26-13-32-14-33-24(31)19-10-9-16-5-2-3-6-17(16)11-19/h2-12,26,28H,13-14H2,1H3
InChIKeyWJMBMZADWGRERS-UHFFFAOYSA-N
XLogP5.15
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.36
LogP ≤ 55.15
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-(7-bromo-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl naphthalene-2-carboxylate?
The IUPAC name of [3-(7-bromo-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl naphthalene-2-carboxylate (CID 20600197) is [3-(7-bromo-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl naphthalene-2-carboxylate.
What is the SMILES notation for [3-(7-bromo-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl naphthalene-2-carboxylate?
The canonical SMILES for [3-(7-bromo-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl naphthalene-2-carboxylate is Cc1[nH]n2nc(-c3cccc(NCOCOC(=O)c4ccc5ccccc5c4)c3)nc2c1Br.
What is the InChIKey of [3-(7-bromo-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl naphthalene-2-carboxylate?
The InChIKey is WJMBMZADWGRERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN5O3/c1-15-21(25)23-27-22(29-30(23)28-15)18-7-4-8-20(12-18)26-13-32-14-33-24(31)19-10-9-16-5-2-3-6-17(16)11-19/h2-12,26,28H,13-14H2,1H3.
What are the key properties of [3-(7-bromo-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl naphthalene-2-carboxylate?
[3-(7-bromo-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl naphthalene-2-carboxylate has a molecular weight of 506.36 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-bromo-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl naphthalene-2-carboxylate is sourced from PubChem (CID 20600197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).