[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 11-nitroundecanoate

C24H33FN6O5 — CID 20600235

IUPAC[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 11-nitroundecanoate
SMILESCc1[nH]n2nc(-c3ccc(NCOCOC(=O)CCCCCCCCCC[N+](=O)[O-])cc3)nc2c1F
InChIInChI=1S/C24H33FN6O5/c1-18-22(25)24-27-23(29-31(24)28-18)19-11-13-20(14-12-19)26-16-35-17-36-21(32)10-8-6-4-2-3-5-7-9-15-30(33)34/h11-14,26,28H,2-10,15-17H2,1H3
InChIKeyXJEHKKVRXSSTPX-UHFFFAOYSA-N
MW504.56 g/mol
LogP4.85
Rot. Bonds17

About [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 11-nitroundecanoate

[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 11-nitroundecanoate (PubChem CID 20600235) has the molecular formula C24H33FN6O5 and a molecular weight of 504.56 g/mol. Its IUPAC name is [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 11-nitroundecanoate.

Molecular Properties

Compound Name[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 11-nitroundecanoate
PubChem CID20600235
Molecular FormulaC24H33FN6O5
Molecular Weight504.56 g/mol
Exact Mass504.25
IUPAC Name[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 11-nitroundecanoate
SMILESCc1[nH]n2nc(-c3ccc(NCOCOC(=O)CCCCCCCCCC[N+](=O)[O-])cc3)nc2c1F
InChIInChI=1S/C24H33FN6O5/c1-18-22(25)24-27-23(29-31(24)28-18)19-11-13-20(14-12-19)26-16-35-17-36-21(32)10-8-6-4-2-3-5-7-9-15-30(33)34/h11-14,26,28H,2-10,15-17H2,1H3
InChIKeyXJEHKKVRXSSTPX-UHFFFAOYSA-N
XLogP4.85
TPSA136.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 11-nitroundecanoate?
The IUPAC name of [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 11-nitroundecanoate (CID 20600235) is [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 11-nitroundecanoate.
What is the SMILES notation for [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 11-nitroundecanoate?
The canonical SMILES for [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 11-nitroundecanoate is Cc1[nH]n2nc(-c3ccc(NCOCOC(=O)CCCCCCCCCC[N+](=O)[O-])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 11-nitroundecanoate?
The InChIKey is XJEHKKVRXSSTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN6O5/c1-18-22(25)24-27-23(29-31(24)28-18)19-11-13-20(14-12-19)26-16-35-17-36-21(32)10-8-6-4-2-3-5-7-9-15-30(33)34/h11-14,26,28H,2-10,15-17H2,1H3.
What are the key properties of [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 11-nitroundecanoate?
[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 11-nitroundecanoate has a molecular weight of 504.56 g/mol, XLogP of 4.85, 17 rotatable bonds, 2 hydrogen bond donors, and 9 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 11-nitroundecanoate is sourced from PubChem (CID 20600235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).