5-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)benzene-1,3-diol;[2-methyl-2-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl] 3-(dodecanoylamino)propanoate

C37H51N9O5 — CID 91556248

IUPAC5-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)benzene-1,3-diol;[2-methyl-2-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl] 3-(dodecanoylamino)propanoate
SMILESC=c1c(C)nn2c(-c3cc(O)cc(O)c3)nnc12.C=c1c(C)nn2c(C(C)(C)COC(=O)CCNC(=O)CCCCCCCCCCC)nnc12
InChIInChI=1S/C25H41N5O3.C12H10N4O2/c1-6-7-8-9-10-11-12-13-14-15-21(31)26-17-16-22(32)33-18-25(4,5)24-28-27-23-19(2)20(3)29-30(23)24;1-6-7(2)15-16-11(6)13-14-12(16)8-3-9(17)5-10(18)4-8/h2,6-18H2,1,3-5H3,(H,26,31);3-5,17-18H,1H2,2H3
InChIKeyJVMPUTPVZHGCGJ-UHFFFAOYSA-N
MW701.87 g/mol
LogP4.45
Rot. Bonds17

About 5-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)benzene-1,3-diol;[2-methyl-2-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl] 3-(dodecanoylamino)propanoate

5-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)benzene-1,3-diol;[2-methyl-2-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl] 3-(dodecanoylamino)propanoate (PubChem CID 91556248) has the molecular formula C37H51N9O5 and a molecular weight of 701.87 g/mol. Its IUPAC name is 5-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)benzene-1,3-diol;[2-methyl-2-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl] 3-(dodecanoylamino)propanoate.

Molecular Properties

Compound Name5-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)benzene-1,3-diol;[2-methyl-2-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl] 3-(dodecanoylamino)propanoate
PubChem CID91556248
Molecular FormulaC37H51N9O5
Molecular Weight701.87 g/mol
Exact Mass701.40
IUPAC Name5-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)benzene-1,3-diol;[2-methyl-2-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl] 3-(dodecanoylamino)propanoate
SMILESC=c1c(C)nn2c(-c3cc(O)cc(O)c3)nnc12.C=c1c(C)nn2c(C(C)(C)COC(=O)CCNC(=O)CCCCCCCCCCC)nnc12
InChIInChI=1S/C25H41N5O3.C12H10N4O2/c1-6-7-8-9-10-11-12-13-14-15-21(31)26-17-16-22(32)33-18-25(4,5)24-28-27-23-19(2)20(3)29-30(23)24;1-6-7(2)15-16-11(6)13-14-12(16)8-3-9(17)5-10(18)4-8/h2,6-18H2,1,3-5H3,(H,26,31);3-5,17-18H,1H2,2H3
InChIKeyJVMPUTPVZHGCGJ-UHFFFAOYSA-N
XLogP4.45
TPSA182.02 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.87
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)benzene-1,3-diol;[2-methyl-2-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl] 3-(dodecanoylamino)propanoate with MolForge

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Related Compounds

dodecyl 3-(octanoylamino)propanoate
CID 91714455
potassium;hydride;methyl 3-(dodecanoylamino)propanoate
CID 174895394
[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[(2-methyl-3-octylsulfonylpropanoyl)amino]propanoate
CID 59937835
tert-butyl 3-(hexanoylamino)propanoate
CID 23084068
N-(3-amino-3-oxopropyl)octadecanamide
CID 57257667
3,5-dihydroxy-N-[2-(pentanoylamino)ethyl]benzamide
CID 108542562
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430
ethyl 4-(pentanoylamino)butanoate
CID 60654722
methyl 4-(tridecanoylamino)butanoate
CID 101398455
methyl 10-(octadecanoylamino)decanoate
CID 54073329

Frequently Asked Questions

What is the IUPAC name of 5-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)benzene-1,3-diol;[2-methyl-2-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl] 3-(dodecanoylamino)propanoate?
The IUPAC name of 5-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)benzene-1,3-diol;[2-methyl-2-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl] 3-(dodecanoylamino)propanoate (CID 91556248) is 5-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)benzene-1,3-diol;[2-methyl-2-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl] 3-(dodecanoylamino)propanoate.
What is the SMILES notation for 5-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)benzene-1,3-diol;[2-methyl-2-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl] 3-(dodecanoylamino)propanoate?
The canonical SMILES for 5-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)benzene-1,3-diol;[2-methyl-2-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl] 3-(dodecanoylamino)propanoate is C=c1c(C)nn2c(-c3cc(O)cc(O)c3)nnc12.C=c1c(C)nn2c(C(C)(C)COC(=O)CCNC(=O)CCCCCCCCCCC)nnc12.
What is the InChIKey of 5-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)benzene-1,3-diol;[2-methyl-2-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl] 3-(dodecanoylamino)propanoate?
The InChIKey is JVMPUTPVZHGCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O3.C12H10N4O2/c1-6-7-8-9-10-11-12-13-14-15-21(31)26-17-16-22(32)33-18-25(4,5)24-28-27-23-19(2)20(3)29-30(23)24;1-6-7(2)15-16-11(6)13-14-12(16)8-3-9(17)5-10(18)4-8/h2,6-18H2,1,3-5H3,(H,26,31);3-5,17-18H,1H2,2H3.
What are the key properties of 5-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)benzene-1,3-diol;[2-methyl-2-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl] 3-(dodecanoylamino)propanoate?
5-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)benzene-1,3-diol;[2-methyl-2-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl] 3-(dodecanoylamino)propanoate has a molecular weight of 701.87 g/mol, XLogP of 4.45, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)benzene-1,3-diol;[2-methyl-2-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl] 3-(dodecanoylamino)propanoate is sourced from PubChem (CID 91556248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).