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

C22H28FN5O3 — CID 23524904

IUPAC[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-ethylcyclohexane-1-carboxylate
SMILESCCC1CCCCC1C(=O)OCOCNc1ccc(-c2nc3c(F)c(C)[nH]n3n2)cc1
InChIInChI=1S/C22H28FN5O3/c1-3-15-6-4-5-7-18(15)22(29)31-13-30-12-24-17-10-8-16(9-11-17)20-25-21-19(23)14(2)26-28(21)27-20/h8-11,15,18,24,26H,3-7,12-13H2,1-2H3
InChIKeyFLGALVSHWNUKNP-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.28
Rot. Bonds8

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

[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-ethylcyclohexane-1-carboxylate (PubChem CID 23524904) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-ethylcyclohexane-1-carboxylate
PubChem CID23524904
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-ethylcyclohexane-1-carboxylate
SMILESCCC1CCCCC1C(=O)OCOCNc1ccc(-c2nc3c(F)c(C)[nH]n3n2)cc1
InChIInChI=1S/C22H28FN5O3/c1-3-15-6-4-5-7-18(15)22(29)31-13-30-12-24-17-10-8-16(9-11-17)20-25-21-19(23)14(2)26-28(21)27-20/h8-11,15,18,24,26H,3-7,12-13H2,1-2H3
InChIKeyFLGALVSHWNUKNP-UHFFFAOYSA-N
XLogP4.28
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.28
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 2-ethylcyclohexane-1-carboxylate?
The IUPAC name of [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-ethylcyclohexane-1-carboxylate (CID 23524904) is [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-ethylcyclohexane-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 2-ethylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-ethylcyclohexane-1-carboxylate is CCC1CCCCC1C(=O)OCOCNc1ccc(-c2nc3c(F)c(C)[nH]n3n2)cc1.
What is the InChIKey of [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-ethylcyclohexane-1-carboxylate?
The InChIKey is FLGALVSHWNUKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-3-15-6-4-5-7-18(15)22(29)31-13-30-12-24-17-10-8-16(9-11-17)20-25-21-19(23)14(2)26-28(21)27-20/h8-11,15,18,24,26H,3-7,12-13H2,1-2H3.
What are the key properties of [4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-ethylcyclohexane-1-carboxylate?
[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-ethylcyclohexane-1-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 4.28, 8 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 2-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 23524904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).