2-butyl-N-[4-(6-methoxy-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide

C23H33N5O2 — CID 58789650

IUPAC2-butyl-N-[4-(6-methoxy-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
SMILESCCCCCCC(CCCC)C(=O)Nc1ccc(-c2nc3cc(OC)nn3[nH]2)cc1
InChIInChI=1S/C23H33N5O2/c1-4-6-8-9-11-18(10-7-5-2)23(29)24-19-14-12-17(13-15-19)22-25-20-16-21(30-3)26-28(20)27-22/h12-16,18H,4-11H2,1-3H3,(H,24,29)(H,25,27)
InChIKeyZYJJECNUMNSJGC-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.45
Rot. Bonds12

About 2-butyl-N-[4-(6-methoxy-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide

2-butyl-N-[4-(6-methoxy-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide (PubChem CID 58789650) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-butyl-N-[4-(6-methoxy-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide.

Molecular Properties

Compound Name2-butyl-N-[4-(6-methoxy-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
PubChem CID58789650
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name2-butyl-N-[4-(6-methoxy-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
SMILESCCCCCCC(CCCC)C(=O)Nc1ccc(-c2nc3cc(OC)nn3[nH]2)cc1
InChIInChI=1S/C23H33N5O2/c1-4-6-8-9-11-18(10-7-5-2)23(29)24-19-14-12-17(13-15-19)22-25-20-16-21(30-3)26-28(20)27-22/h12-16,18H,4-11H2,1-3H3,(H,24,29)(H,25,27)
InChIKeyZYJJECNUMNSJGC-UHFFFAOYSA-N
XLogP5.45
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
CID 20707474
2-ethyl-N-(6-methoxy-1,5-naphthyridin-4-yl)nonanamide
CID 143637389
3,5-bis(2-hexyldecanoylamino)benzamide
CID 19030364
(4-dodecylphenyl) [2-[4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] sulfite
CID 59876939
N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide
CID 23380002
2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
CID 23547559
N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[1-[4-(methanesulfonamido)phenoxy]tridecoxymethylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide
CID 20731407
methyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate
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2-butyl-N-(1-methylpyrazol-4-yl)hexanamide
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Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[4-(6-methoxy-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide?
The IUPAC name of 2-butyl-N-[4-(6-methoxy-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide (CID 58789650) is 2-butyl-N-[4-(6-methoxy-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide.
What is the SMILES notation for 2-butyl-N-[4-(6-methoxy-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide?
The canonical SMILES for 2-butyl-N-[4-(6-methoxy-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide is CCCCCCC(CCCC)C(=O)Nc1ccc(-c2nc3cc(OC)nn3[nH]2)cc1.
What is the InChIKey of 2-butyl-N-[4-(6-methoxy-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide?
The InChIKey is ZYJJECNUMNSJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-4-6-8-9-11-18(10-7-5-2)23(29)24-19-14-12-17(13-15-19)22-25-20-16-21(30-3)26-28(20)27-22/h12-16,18H,4-11H2,1-3H3,(H,24,29)(H,25,27).
What are the key properties of 2-butyl-N-[4-(6-methoxy-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide?
2-butyl-N-[4-(6-methoxy-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide has a molecular weight of 411.55 g/mol, XLogP of 5.45, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[4-(6-methoxy-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide is sourced from PubChem (CID 58789650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).