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

C50H85ClN6O2 — CID 58819512

IUPACN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1cc(NC(=O)CCCCCCCCCCCCCCCCC)cc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C50H85ClN6O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44(58)52-42-38-41(48-54-49-46(51)47(50(3,4)5)55-57(49)56-48)39-43(40-42)53-45(59)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38-40,55H,6-37H2,1-5H3,(H,52,58)(H,53,59)
InChIKeyCDVDLODODOFNBO-UHFFFAOYSA-N
MW837.72 g/mol
LogP16.08
Rot. Bonds35

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

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide (PubChem CID 58819512) has the molecular formula C50H85ClN6O2 and a molecular weight of 837.72 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide
PubChem CID58819512
Molecular FormulaC50H85ClN6O2
Molecular Weight837.72 g/mol
Exact Mass836.64
IUPAC NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1cc(NC(=O)CCCCCCCCCCCCCCCCC)cc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C50H85ClN6O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44(58)52-42-38-41(48-54-49-46(51)47(50(3,4)5)55-57(49)56-48)39-43(40-42)53-45(59)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38-40,55H,6-37H2,1-5H3,(H,52,58)(H,53,59)
InChIKeyCDVDLODODOFNBO-UHFFFAOYSA-N
XLogP16.08
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.72
LogP ≤ 516.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-(tetradecanoylamino)benzamide
CID 58819546
N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide
CID 58819813
N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide
CID 23380002
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
[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate
CID 71205099
1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea
CID 58819411
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide
CID 58819573
dodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate
CID 58819824
methyl 4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylanilino]-4-oxobutanoate
CID 71205146
methyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-(dimethylamino)anilino]-4-oxobutanoate
CID 71205122
6-tert-butyl-7-chloro-2-[4-(dodecylsulfonylmethyl)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
CID 58819723
dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate
CID 18731236

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide?
The IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide (CID 58819512) is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide.
What is the SMILES notation for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide?
The canonical SMILES for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)Nc1cc(NC(=O)CCCCCCCCCCCCCCCCC)cc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c1.
What is the InChIKey of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide?
The InChIKey is CDVDLODODOFNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H85ClN6O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44(58)52-42-38-41(48-54-49-46(51)47(50(3,4)5)55-57(49)56-48)39-43(40-42)53-45(59)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38-40,55H,6-37H2,1-5H3,(H,52,58)(H,53,59).
What are the key properties of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide?
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide has a molecular weight of 837.72 g/mol, XLogP of 16.08, 35 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide is sourced from PubChem (CID 58819512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).