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

C19H24ClN5O3 — CID 20600229

IUPAC[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylpentanoate
SMILESCc1[nH]n2nc(-c3ccc(NCOCOC(=O)CCC(C)C)cc3)nc2c1Cl
InChIInChI=1S/C19H24ClN5O3/c1-12(2)4-9-16(26)28-11-27-10-21-15-7-5-14(6-8-15)18-22-19-17(20)13(3)23-25(19)24-18/h5-8,12,21,23H,4,9-11H2,1-3H3
InChIKeyANQJGXDBQNHQDW-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.01
Rot. Bonds9

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

[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylpentanoate (PubChem CID 20600229) has the molecular formula C19H24ClN5O3 and a molecular weight of 405.89 g/mol. Its IUPAC name is [4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylpentanoate.

Molecular Properties

Compound Name[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylpentanoate
PubChem CID20600229
Molecular FormulaC19H24ClN5O3
Molecular Weight405.89 g/mol
Exact Mass405.16
IUPAC Name[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylpentanoate
SMILESCc1[nH]n2nc(-c3ccc(NCOCOC(=O)CCC(C)C)cc3)nc2c1Cl
InChIInChI=1S/C19H24ClN5O3/c1-12(2)4-9-16(26)28-11-27-10-21-15-7-5-14(6-8-15)18-22-19-17(20)13(3)23-25(19)24-18/h5-8,12,21,23H,4,9-11H2,1-3H3
InChIKeyANQJGXDBQNHQDW-UHFFFAOYSA-N
XLogP4.01
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.01
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 [4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylpentanoate?
The IUPAC name of [4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylpentanoate (CID 20600229) is [4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylpentanoate.
What is the SMILES notation for [4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylpentanoate?
The canonical SMILES for [4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylpentanoate is Cc1[nH]n2nc(-c3ccc(NCOCOC(=O)CCC(C)C)cc3)nc2c1Cl.
What is the InChIKey of [4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylpentanoate?
The InChIKey is ANQJGXDBQNHQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O3/c1-12(2)4-9-16(26)28-11-27-10-21-15-7-5-14(6-8-15)18-22-19-17(20)13(3)23-25(19)24-18/h5-8,12,21,23H,4,9-11H2,1-3H3.
What are the key properties of [4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylpentanoate?
[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylpentanoate has a molecular weight of 405.89 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylpentanoate is sourced from PubChem (CID 20600229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).