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

C35H47ClN6O2 — CID 58819546

IUPACN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-(tetradecanoylamino)benzamide
SMILESCCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)Nc2cccc(-c3nc4c(Cl)c(C(C)(C)C)[nH]n4n3)c2)c1
InChIInChI=1S/C35H47ClN6O2/c1-5-6-7-8-9-10-11-12-13-14-15-22-29(43)37-27-20-17-19-26(24-27)34(44)38-28-21-16-18-25(23-28)32-39-33-30(36)31(35(2,3)4)40-42(33)41-32/h16-21,23-24,40H,5-15,22H2,1-4H3,(H,37,43)(H,38,44)
InChIKeyCICNEULBUAEJFF-UHFFFAOYSA-N
MW619.25 g/mol
LogP9.57
Rot. Bonds16

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

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-(tetradecanoylamino)benzamide (PubChem CID 58819546) has the molecular formula C35H47ClN6O2 and a molecular weight of 619.25 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-(tetradecanoylamino)benzamide.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-(tetradecanoylamino)benzamide
PubChem CID58819546
Molecular FormulaC35H47ClN6O2
Molecular Weight619.25 g/mol
Exact Mass618.34
IUPAC NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-(tetradecanoylamino)benzamide
SMILESCCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)Nc2cccc(-c3nc4c(Cl)c(C(C)(C)C)[nH]n4n3)c2)c1
InChIInChI=1S/C35H47ClN6O2/c1-5-6-7-8-9-10-11-12-13-14-15-22-29(43)37-27-20-17-19-26(24-27)34(44)38-28-21-16-18-25(23-28)32-39-33-30(36)31(35(2,3)4)40-42(33)41-32/h16-21,23-24,40H,5-15,22H2,1-4H3,(H,37,43)(H,38,44)
InChIKeyCICNEULBUAEJFF-UHFFFAOYSA-N
XLogP9.57
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.25
LogP ≤ 59.57
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)-5-(octadecanoylamino)phenyl]octadecanamide
CID 58819512
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
[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate
CID 71205099
3-acetamido-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-hydroxyphenyl]benzamide
CID 136636071
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
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]octanamide
CID 60552910
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
methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate
CID 60513877
N-butyl-3-(heptanoylamino)benzamide
CID 54789148

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)phenyl]-3-(tetradecanoylamino)benzamide?
The IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-(tetradecanoylamino)benzamide (CID 58819546) is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-(tetradecanoylamino)benzamide.
What is the SMILES notation for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-(tetradecanoylamino)benzamide?
The canonical SMILES for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-(tetradecanoylamino)benzamide is CCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)Nc2cccc(-c3nc4c(Cl)c(C(C)(C)C)[nH]n4n3)c2)c1.
What is the InChIKey of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-(tetradecanoylamino)benzamide?
The InChIKey is CICNEULBUAEJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47ClN6O2/c1-5-6-7-8-9-10-11-12-13-14-15-22-29(43)37-27-20-17-19-26(24-27)34(44)38-28-21-16-18-25(23-28)32-39-33-30(36)31(35(2,3)4)40-42(33)41-32/h16-21,23-24,40H,5-15,22H2,1-4H3,(H,37,43)(H,38,44).
What are the key properties of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-(tetradecanoylamino)benzamide?
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-(tetradecanoylamino)benzamide has a molecular weight of 619.25 g/mol, XLogP of 9.57, 16 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)phenyl]-3-(tetradecanoylamino)benzamide is sourced from PubChem (CID 58819546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).