methyl 3-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate

C29H35N5O4 — CID 20751229

IUPACmethyl 3-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate
SMILESCCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(-c2nnc3c(C(=O)OC)c(C)[nH]n23)c1
InChIInChI=1S/C29H35N5O4/c1-6-7-8-9-13-24(38-23-15-14-18(2)16-19(23)3)28(35)30-22-12-10-11-21(17-22)26-31-32-27-25(29(36)37-5)20(4)33-34(26)27/h10-12,14-17,24,33H,6-9,13H2,1-5H3,(H,30,35)
InChIKeyPORRXOJJCWSXBJ-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.79
Rot. Bonds11

About methyl 3-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate

methyl 3-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate (PubChem CID 20751229) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is methyl 3-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate
PubChem CID20751229
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Namemethyl 3-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate
SMILESCCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(-c2nnc3c(C(=O)OC)c(C)[nH]n23)c1
InChIInChI=1S/C29H35N5O4/c1-6-7-8-9-13-24(38-23-15-14-18(2)16-19(23)3)28(35)30-22-12-10-11-21(17-22)26-31-32-27-25(29(36)37-5)20(4)33-34(26)27/h10-12,14-17,24,33H,6-9,13H2,1-5H3,(H,30,35)
InChIKeyPORRXOJJCWSXBJ-UHFFFAOYSA-N
XLogP5.79
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate?
The IUPAC name of methyl 3-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate (CID 20751229) is methyl 3-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for methyl 3-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate?
The canonical SMILES for methyl 3-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate is CCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(-c2nnc3c(C(=O)OC)c(C)[nH]n23)c1.
What is the InChIKey of methyl 3-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate?
The InChIKey is PORRXOJJCWSXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-6-7-8-9-13-24(38-23-15-14-18(2)16-19(23)3)28(35)30-22-12-10-11-21(17-22)26-31-32-27-25(29(36)37-5)20(4)33-34(26)27/h10-12,14-17,24,33H,6-9,13H2,1-5H3,(H,30,35).
What are the key properties of methyl 3-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate?
methyl 3-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate has a molecular weight of 517.63 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20751229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).