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

C21H26FN5O3 — CID 20600236

IUPAC[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylcyclohexane-1-carboxylate
SMILESCc1[nH]n2nc(-c3ccc(NCOCOC(=O)C4CCC(C)CC4)cc3)nc2c1F
InChIInChI=1S/C21H26FN5O3/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/h7-10,13,16,23,25H,3-6,11-12H2,1-2H3
InChIKeyCJJPFLUBLLOSMO-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.88
Rot. Bonds7

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

[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylcyclohexane-1-carboxylate (PubChem CID 20600236) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 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-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylcyclohexane-1-carboxylate
PubChem CID20600236
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylcyclohexane-1-carboxylate
SMILESCc1[nH]n2nc(-c3ccc(NCOCOC(=O)C4CCC(C)CC4)cc3)nc2c1F
InChIInChI=1S/C21H26FN5O3/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/h7-10,13,16,23,25H,3-6,11-12H2,1-2H3
InChIKeyCJJPFLUBLLOSMO-UHFFFAOYSA-N
XLogP3.88
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.88
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-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylcyclohexane-1-carboxylate (CID 20600236) is [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylcyclohexane-1-carboxylate.
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-methylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylcyclohexane-1-carboxylate is Cc1[nH]n2nc(-c3ccc(NCOCOC(=O)C4CCC(C)CC4)cc3)nc2c1F.
What is the InChIKey of [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylcyclohexane-1-carboxylate?
The InChIKey is CJJPFLUBLLOSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3/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/h7-10,13,16,23,25H,3-6,11-12H2,1-2H3.
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-methylcyclohexane-1-carboxylate?
[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylcyclohexane-1-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 3.88, 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-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 20600236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).