[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-(3,5-difluorophenyl)acetate

C21H18ClF2N5O3 — CID 20600224

IUPAC[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-(3,5-difluorophenyl)acetate
SMILESCc1[nH]n2nc(-c3ccc(NCOCOC(=O)Cc4cc(F)cc(F)c4)cc3)nc2c1Cl
InChIInChI=1S/C21H18ClF2N5O3/c1-12-19(22)21-26-20(28-29(21)27-12)14-2-4-17(5-3-14)25-10-31-11-32-18(30)8-13-6-15(23)9-16(24)7-13/h2-7,9,25,27H,8,10-11H2,1H3
InChIKeyBSUVMXJZKUGQFZ-UHFFFAOYSA-N
MW461.86 g/mol
LogP4.09
Rot. Bonds8

About [4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-(3,5-difluorophenyl)acetate

[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-(3,5-difluorophenyl)acetate (PubChem CID 20600224) has the molecular formula C21H18ClF2N5O3 and a molecular weight of 461.86 g/mol. Its IUPAC name is [4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-(3,5-difluorophenyl)acetate.

Molecular Properties

Compound Name[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-(3,5-difluorophenyl)acetate
PubChem CID20600224
Molecular FormulaC21H18ClF2N5O3
Molecular Weight461.86 g/mol
Exact Mass461.11
IUPAC Name[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-(3,5-difluorophenyl)acetate
SMILESCc1[nH]n2nc(-c3ccc(NCOCOC(=O)Cc4cc(F)cc(F)c4)cc3)nc2c1Cl
InChIInChI=1S/C21H18ClF2N5O3/c1-12-19(22)21-26-20(28-29(21)27-12)14-2-4-17(5-3-14)25-10-31-11-32-18(30)8-13-6-15(23)9-16(24)7-13/h2-7,9,25,27H,8,10-11H2,1H3
InChIKeyBSUVMXJZKUGQFZ-UHFFFAOYSA-N
XLogP4.09
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.86
LogP ≤ 54.09
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 2-(3,5-difluorophenyl)acetate?
The IUPAC name of [4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-(3,5-difluorophenyl)acetate (CID 20600224) is [4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-(3,5-difluorophenyl)acetate.
What is the SMILES notation for [4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-(3,5-difluorophenyl)acetate?
The canonical SMILES for [4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-(3,5-difluorophenyl)acetate is Cc1[nH]n2nc(-c3ccc(NCOCOC(=O)Cc4cc(F)cc(F)c4)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 2-(3,5-difluorophenyl)acetate?
The InChIKey is BSUVMXJZKUGQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O3/c1-12-19(22)21-26-20(28-29(21)27-12)14-2-4-17(5-3-14)25-10-31-11-32-18(30)8-13-6-15(23)9-16(24)7-13/h2-7,9,25,27H,8,10-11H2,1H3.
What are the key properties of [4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-(3,5-difluorophenyl)acetate?
[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 2-(3,5-difluorophenyl)acetate has a molecular weight of 461.86 g/mol, XLogP of 4.09, 8 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 2-(3,5-difluorophenyl)acetate is sourced from PubChem (CID 20600224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).