methyl 4-[[2-[1-[2-(2,4-dimethylphenoxy)octanoylamino]propan-2-yl]-6-ethyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate;2,5,6-trichloropyrimidine-4-carbaldehyde

C38H44Cl3N7O6 — CID 54499691

IUPACmethyl 4-[[2-[1-[2-(2,4-dimethylphenoxy)octanoylamino]propan-2-yl]-6-ethyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate;2,5,6-trichloropyrimidine-4-carbaldehyde
SMILESCCCCCCC(Oc1ccc(C)cc1C)C(=O)NCC(C)c1nc2c(Oc3ccc(C(=O)OC)cc3)c(CC)[nH]n2n1.O=Cc1nc(Cl)nc(Cl)c1Cl
InChIInChI=1S/C33H43N5O5.C5HCl3N2O/c1-7-9-10-11-12-28(43-27-18-13-21(3)19-22(27)4)32(39)34-20-23(5)30-35-31-29(26(8-2)36-38(31)37-30)42-25-16-14-24(15-17-25)33(40)41-6;6-3-2(1-11)9-5(8)10-4(3)7/h13-19,23,28,36H,7-12,20H2,1-6H3,(H,34,39);1H
InChIKeyNHPSVGMHIKEEHW-UHFFFAOYSA-N
MW801.17 g/mol
LogP8.70
Rot. Bonds16

About methyl 4-[[2-[1-[2-(2,4-dimethylphenoxy)octanoylamino]propan-2-yl]-6-ethyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate;2,5,6-trichloropyrimidine-4-carbaldehyde

methyl 4-[[2-[1-[2-(2,4-dimethylphenoxy)octanoylamino]propan-2-yl]-6-ethyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate;2,5,6-trichloropyrimidine-4-carbaldehyde (PubChem CID 54499691) has the molecular formula C38H44Cl3N7O6 and a molecular weight of 801.17 g/mol. Its IUPAC name is methyl 4-[[2-[1-[2-(2,4-dimethylphenoxy)octanoylamino]propan-2-yl]-6-ethyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate;2,5,6-trichloropyrimidine-4-carbaldehyde.

Molecular Properties

Compound Namemethyl 4-[[2-[1-[2-(2,4-dimethylphenoxy)octanoylamino]propan-2-yl]-6-ethyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate;2,5,6-trichloropyrimidine-4-carbaldehyde
PubChem CID54499691
Molecular FormulaC38H44Cl3N7O6
Molecular Weight801.17 g/mol
Exact Mass799.24
IUPAC Namemethyl 4-[[2-[1-[2-(2,4-dimethylphenoxy)octanoylamino]propan-2-yl]-6-ethyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate;2,5,6-trichloropyrimidine-4-carbaldehyde
SMILESCCCCCCC(Oc1ccc(C)cc1C)C(=O)NCC(C)c1nc2c(Oc3ccc(C(=O)OC)cc3)c(CC)[nH]n2n1.O=Cc1nc(Cl)nc(Cl)c1Cl
InChIInChI=1S/C33H43N5O5.C5HCl3N2O/c1-7-9-10-11-12-28(43-27-18-13-21(3)19-22(27)4)32(39)34-20-23(5)30-35-31-29(26(8-2)36-38(31)37-30)42-25-16-14-24(15-17-25)33(40)41-6;6-3-2(1-11)9-5(8)10-4(3)7/h13-19,23,28,36H,7-12,20H2,1-6H3,(H,34,39);1H
InChIKeyNHPSVGMHIKEEHW-UHFFFAOYSA-N
XLogP8.70
TPSA162.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.17
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[1-[2-(2,4-dimethylphenoxy)octanoylamino]propan-2-yl]-6-ethyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate;2,5,6-trichloropyrimidine-4-carbaldehyde with MolForge

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Related Compounds

7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide
CID 90732244
N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-4-(2,4-dimethylphenoxy)butanamide
CID 54390352
2-(2,4-dimethylphenoxy)-N-(2-methylpropyl)octanamide
CID 54249044
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]propanamide
CID 22944855
N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide
CID 22085894
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)hexanamide
CID 20665661
N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-5-ium-7-carboxylate
CID 90916796
2-(2,4-dimethylphenoxy)-N-propylbutanamide
CID 20682013
hexane;methyl 4-methylbenzoate
CID 143689226
2-(2,4-dimethylphenoxy)-N-ethylbutanamide
CID 53289122
methyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate
CID 60718466
2-(2,4-dimethylphenoxy)-N-[2-(4-methylphenoxy)ethyl]butanamide
CID 132652207

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-[2-(2,4-dimethylphenoxy)octanoylamino]propan-2-yl]-6-ethyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate;2,5,6-trichloropyrimidine-4-carbaldehyde?
The IUPAC name of methyl 4-[[2-[1-[2-(2,4-dimethylphenoxy)octanoylamino]propan-2-yl]-6-ethyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate;2,5,6-trichloropyrimidine-4-carbaldehyde (CID 54499691) is methyl 4-[[2-[1-[2-(2,4-dimethylphenoxy)octanoylamino]propan-2-yl]-6-ethyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate;2,5,6-trichloropyrimidine-4-carbaldehyde.
What is the SMILES notation for methyl 4-[[2-[1-[2-(2,4-dimethylphenoxy)octanoylamino]propan-2-yl]-6-ethyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate;2,5,6-trichloropyrimidine-4-carbaldehyde?
The canonical SMILES for methyl 4-[[2-[1-[2-(2,4-dimethylphenoxy)octanoylamino]propan-2-yl]-6-ethyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate;2,5,6-trichloropyrimidine-4-carbaldehyde is CCCCCCC(Oc1ccc(C)cc1C)C(=O)NCC(C)c1nc2c(Oc3ccc(C(=O)OC)cc3)c(CC)[nH]n2n1.O=Cc1nc(Cl)nc(Cl)c1Cl.
What is the InChIKey of methyl 4-[[2-[1-[2-(2,4-dimethylphenoxy)octanoylamino]propan-2-yl]-6-ethyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate;2,5,6-trichloropyrimidine-4-carbaldehyde?
The InChIKey is NHPSVGMHIKEEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O5.C5HCl3N2O/c1-7-9-10-11-12-28(43-27-18-13-21(3)19-22(27)4)32(39)34-20-23(5)30-35-31-29(26(8-2)36-38(31)37-30)42-25-16-14-24(15-17-25)33(40)41-6;6-3-2(1-11)9-5(8)10-4(3)7/h13-19,23,28,36H,7-12,20H2,1-6H3,(H,34,39);1H.
What are the key properties of methyl 4-[[2-[1-[2-(2,4-dimethylphenoxy)octanoylamino]propan-2-yl]-6-ethyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate;2,5,6-trichloropyrimidine-4-carbaldehyde?
methyl 4-[[2-[1-[2-(2,4-dimethylphenoxy)octanoylamino]propan-2-yl]-6-ethyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate;2,5,6-trichloropyrimidine-4-carbaldehyde has a molecular weight of 801.17 g/mol, XLogP of 8.70, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-[2-(2,4-dimethylphenoxy)octanoylamino]propan-2-yl]-6-ethyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate;2,5,6-trichloropyrimidine-4-carbaldehyde is sourced from PubChem (CID 54499691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).