N-[4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenoxy)tetradecanamide

C38H54ClN5O3 — CID 20652847

IUPACN-[4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenoxy)tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc(C)cc1)C(=O)Nc1ccc(OCCCc2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1
InChIInChI=1S/C38H54ClN5O3/c1-6-7-8-9-10-11-12-13-14-15-17-32(47-31-23-19-28(2)20-24-31)37(45)40-29-21-25-30(26-22-29)46-27-16-18-33-41-36-34(39)35(38(3,4)5)43-44(36)42-33/h19-26,32,43H,6-18,27H2,1-5H3,(H,40,45)
InChIKeyHCNLUCMWXQWXSA-UHFFFAOYSA-N
MW664.34 g/mol
LogP10.03
Rot. Bonds20

About N-[4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenoxy)tetradecanamide

N-[4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenoxy)tetradecanamide (PubChem CID 20652847) has the molecular formula C38H54ClN5O3 and a molecular weight of 664.34 g/mol. Its IUPAC name is N-[4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenoxy)tetradecanamide.

Molecular Properties

Compound NameN-[4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenoxy)tetradecanamide
PubChem CID20652847
Molecular FormulaC38H54ClN5O3
Molecular Weight664.34 g/mol
Exact Mass663.39
IUPAC NameN-[4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenoxy)tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc(C)cc1)C(=O)Nc1ccc(OCCCc2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1
InChIInChI=1S/C38H54ClN5O3/c1-6-7-8-9-10-11-12-13-14-15-17-32(47-31-23-19-28(2)20-24-31)37(45)40-29-21-25-30(26-22-29)46-27-16-18-33-41-36-34(39)35(38(3,4)5)43-44(36)42-33/h19-26,32,43H,6-18,27H2,1-5H3,(H,40,45)
InChIKeyHCNLUCMWXQWXSA-UHFFFAOYSA-N
XLogP10.03
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.34
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenoxy)tetradecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenoxy)tetradecanamide?
The IUPAC name of N-[4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenoxy)tetradecanamide (CID 20652847) is N-[4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenoxy)tetradecanamide.
What is the SMILES notation for N-[4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenoxy)tetradecanamide?
The canonical SMILES for N-[4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenoxy)tetradecanamide is CCCCCCCCCCCCC(Oc1ccc(C)cc1)C(=O)Nc1ccc(OCCCc2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1.
What is the InChIKey of N-[4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenoxy)tetradecanamide?
The InChIKey is HCNLUCMWXQWXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54ClN5O3/c1-6-7-8-9-10-11-12-13-14-15-17-32(47-31-23-19-28(2)20-24-31)37(45)40-29-21-25-30(26-22-29)46-27-16-18-33-41-36-34(39)35(38(3,4)5)43-44(36)42-33/h19-26,32,43H,6-18,27H2,1-5H3,(H,40,45).
What are the key properties of N-[4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenoxy)tetradecanamide?
N-[4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenoxy)tetradecanamide has a molecular weight of 664.34 g/mol, XLogP of 10.03, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenoxy)tetradecanamide is sourced from PubChem (CID 20652847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).