dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate

C37H50N6O4 — CID 59929437

IUPACdodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate
SMILESCCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nc3c(CCN(C(C)=O)c4ccccc4)c(C)[nH]n3n2)cc1
InChIInChI=1S/C37H50N6O4/c1-4-5-6-7-8-9-10-11-12-16-27-47-35(46)24-23-34(45)38-31-21-19-30(20-22-31)36-39-37-33(28(2)40-43(37)41-36)25-26-42(29(3)44)32-17-14-13-15-18-32/h13-15,17-22,40H,4-12,16,23-27H2,1-3H3,(H,38,45)
InChIKeyXALTXDRBZWEHRC-UHFFFAOYSA-N
MW642.85 g/mol
LogP7.81
Rot. Bonds20

About dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate

dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate (PubChem CID 59929437) has the molecular formula C37H50N6O4 and a molecular weight of 642.85 g/mol. Its IUPAC name is dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Namedodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate
PubChem CID59929437
Molecular FormulaC37H50N6O4
Molecular Weight642.85 g/mol
Exact Mass642.39
IUPAC Namedodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate
SMILESCCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nc3c(CCN(C(C)=O)c4ccccc4)c(C)[nH]n3n2)cc1
InChIInChI=1S/C37H50N6O4/c1-4-5-6-7-8-9-10-11-12-16-27-47-35(46)24-23-34(45)38-31-21-19-30(20-22-31)36-39-37-33(28(2)40-43(37)41-36)25-26-42(29(3)44)32-17-14-13-15-18-32/h13-15,17-22,40H,4-12,16,23-27H2,1-3H3,(H,38,45)
InChIKeyXALTXDRBZWEHRC-UHFFFAOYSA-N
XLogP7.81
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate with MolForge

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Related Compounds

2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate
CID 4939403
octyl 4-(N-ethylanilino)-4-oxobutanoate
CID 91710998
hexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate
CID 58819710
heptyl 6-(N-ethylanilino)-6-oxohexanoate
CID 91711017
octyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711030
3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate
CID 4951564
sodium [6-methyl-2-[4-(tetradecanoylamino)phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]methanolate
CID 58713900
N-hexyl-N-phenylacetamide
CID 13217997
N-(4-acetamidophenyl)-5-[acetyl(methyl)amino]-1-hydroxynaphthalene-2-carboxamide;dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;dodecyl 4-[4-[6-[[5-(1,3-benzothiazol-2-ylsulfanyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxycarbonyl-methylamino]-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;bis(phenyl 2H-benzotriazole-5-carboxylate);propyl 2-[5-[[3-methyl-4-[methyl-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamoyl]oxyphenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate
CID 91051666
N-[4-[7-chloro-6-(2,6-dimethylphenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3-dihexoxyphosphanyl-2-methylpropanamide
CID 71216092
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
CID 110442715
heptyl 5-(4-chloroanilino)-5-oxopentanoate
CID 91707630

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate?
The IUPAC name of dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate (CID 59929437) is dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate.
What is the SMILES notation for dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate?
The canonical SMILES for dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate is CCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nc3c(CCN(C(C)=O)c4ccccc4)c(C)[nH]n3n2)cc1.
What is the InChIKey of dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate?
The InChIKey is XALTXDRBZWEHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N6O4/c1-4-5-6-7-8-9-10-11-12-16-27-47-35(46)24-23-34(45)38-31-21-19-30(20-22-31)36-39-37-33(28(2)40-43(37)41-36)25-26-42(29(3)44)32-17-14-13-15-18-32/h13-15,17-22,40H,4-12,16,23-27H2,1-3H3,(H,38,45).
What are the key properties of dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate?
dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate has a molecular weight of 642.85 g/mol, XLogP of 7.81, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate is sourced from PubChem (CID 59929437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).