N-[2-[6-ethyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-2-octadecoxybenzamide

C41H61N5O3 — CID 22095222

IUPACN-[2-[6-ethyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-2-octadecoxybenzamide
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)NCC(C)c1nc2c(Oc3ccc(C)cc3)c(CC)[nH]n2n1
InChIInChI=1S/C41H61N5O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-48-37-25-22-21-24-35(37)41(47)42-31-33(4)39-43-40-38(36(6-2)44-46(40)45-39)49-34-28-26-32(3)27-29-34/h21-22,24-29,33,44H,5-20,23,30-31H2,1-4H3,(H,42,47)
InChIKeyVYQRWZFWPDWBTN-UHFFFAOYSA-N
MW671.97 g/mol
LogP10.89
Rot. Bonds25

About N-[2-[6-ethyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-2-octadecoxybenzamide

N-[2-[6-ethyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-2-octadecoxybenzamide (PubChem CID 22095222) has the molecular formula C41H61N5O3 and a molecular weight of 671.97 g/mol. Its IUPAC name is N-[2-[6-ethyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-2-octadecoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-ethyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-2-octadecoxybenzamide
PubChem CID22095222
Molecular FormulaC41H61N5O3
Molecular Weight671.97 g/mol
Exact Mass671.48
IUPAC NameN-[2-[6-ethyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-2-octadecoxybenzamide
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)NCC(C)c1nc2c(Oc3ccc(C)cc3)c(CC)[nH]n2n1
InChIInChI=1S/C41H61N5O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-48-37-25-22-21-24-35(37)41(47)42-31-33(4)39-43-40-38(36(6-2)44-46(40)45-39)49-34-28-26-32(3)27-29-34/h21-22,24-29,33,44H,5-20,23,30-31H2,1-4H3,(H,42,47)
InChIKeyVYQRWZFWPDWBTN-UHFFFAOYSA-N
XLogP10.89
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.97
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[2-[6-ethyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-2-octadecoxybenzamide?
The IUPAC name of N-[2-[6-ethyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-2-octadecoxybenzamide (CID 22095222) is N-[2-[6-ethyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-2-octadecoxybenzamide.
What is the SMILES notation for N-[2-[6-ethyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-2-octadecoxybenzamide?
The canonical SMILES for N-[2-[6-ethyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-2-octadecoxybenzamide is CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)NCC(C)c1nc2c(Oc3ccc(C)cc3)c(CC)[nH]n2n1.
What is the InChIKey of N-[2-[6-ethyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-2-octadecoxybenzamide?
The InChIKey is VYQRWZFWPDWBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61N5O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-48-37-25-22-21-24-35(37)41(47)42-31-33(4)39-43-40-38(36(6-2)44-46(40)45-39)49-34-28-26-32(3)27-29-34/h21-22,24-29,33,44H,5-20,23,30-31H2,1-4H3,(H,42,47).
What are the key properties of N-[2-[6-ethyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-2-octadecoxybenzamide?
N-[2-[6-ethyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-2-octadecoxybenzamide has a molecular weight of 671.97 g/mol, XLogP of 10.89, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-ethyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-2-octadecoxybenzamide is sourced from PubChem (CID 22095222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).