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

C21H18FN5O3 — CID 59049119

IUPAC[2-[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(-c3nc4c(F)c(C)[nH]n4n3)cc2)cc1
InChIInChI=1S/C21H18FN5O3/c1-12-3-5-15(6-4-12)21(29)30-11-17(28)23-16-9-7-14(8-10-16)19-24-20-18(22)13(2)25-27(20)26-19/h3-10,25H,11H2,1-2H3,(H,23,28)
InChIKeyBENIXVNFZWSFDW-UHFFFAOYSA-N
MW407.41 g/mol
LogP3.28
Rot. Bonds5

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

[2-[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] 4-methylbenzoate (PubChem CID 59049119) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is [2-[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] 4-methylbenzoate
PubChem CID59049119
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name[2-[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(-c3nc4c(F)c(C)[nH]n4n3)cc2)cc1
InChIInChI=1S/C21H18FN5O3/c1-12-3-5-15(6-4-12)21(29)30-11-17(28)23-16-9-7-14(8-10-16)19-24-20-18(22)13(2)25-27(20)26-19/h3-10,25H,11H2,1-2H3,(H,23,28)
InChIKeyBENIXVNFZWSFDW-UHFFFAOYSA-N
XLogP3.28
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] 4-methylbenzoate (CID 59049119) is [2-[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccc(-c3nc4c(F)c(C)[nH]n4n3)cc2)cc1.
What is the InChIKey of [2-[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] 4-methylbenzoate?
The InChIKey is BENIXVNFZWSFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-12-3-5-15(6-4-12)21(29)30-11-17(28)23-16-9-7-14(8-10-16)19-24-20-18(22)13(2)25-27(20)26-19/h3-10,25H,11H2,1-2H3,(H,23,28).
What are the key properties of [2-[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] 4-methylbenzoate?
[2-[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] 4-methylbenzoate has a molecular weight of 407.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] 4-methylbenzoate is sourced from PubChem (CID 59049119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).