N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecyl]-4-hydroperoxy-N-methylbutanamide

C23H40ClN5O3 — CID 20686572

IUPACN-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecyl]-4-hydroperoxy-N-methylbutanamide
SMILESCCCCCCCCCCCCC(c1nnc2c(Cl)c(C)[nH]n12)N(C)C(=O)CCCOO
InChIInChI=1S/C23H40ClN5O3/c1-4-5-6-7-8-9-10-11-12-13-15-19(28(3)20(30)16-14-17-32-31)22-25-26-23-21(24)18(2)27-29(22)23/h19,27,31H,4-17H2,1-3H3
InChIKeyOWGLAMDRTFJYND-UHFFFAOYSA-N
MW470.06 g/mol
LogP6.10
Rot. Bonds17

About N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecyl]-4-hydroperoxy-N-methylbutanamide

N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecyl]-4-hydroperoxy-N-methylbutanamide (PubChem CID 20686572) has the molecular formula C23H40ClN5O3 and a molecular weight of 470.06 g/mol. Its IUPAC name is N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecyl]-4-hydroperoxy-N-methylbutanamide.

Molecular Properties

Compound NameN-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecyl]-4-hydroperoxy-N-methylbutanamide
PubChem CID20686572
Molecular FormulaC23H40ClN5O3
Molecular Weight470.06 g/mol
Exact Mass469.28
IUPAC NameN-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecyl]-4-hydroperoxy-N-methylbutanamide
SMILESCCCCCCCCCCCCC(c1nnc2c(Cl)c(C)[nH]n12)N(C)C(=O)CCCOO
InChIInChI=1S/C23H40ClN5O3/c1-4-5-6-7-8-9-10-11-12-13-15-19(28(3)20(30)16-14-17-32-31)22-25-26-23-21(24)18(2)27-29(22)23/h19,27,31H,4-17H2,1-3H3
InChIKeyOWGLAMDRTFJYND-UHFFFAOYSA-N
XLogP6.10
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.06
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole
CID 20582383
28-hydroperoxyoctacosan-13-ol
CID 150235554
N-(4-aminobutan-2-yl)-N-methylheptanamide
CID 114751924
2-[heptanoyl(methyl)amino]propanoic acid
CID 62626215
(2S)-2-[methyl(octadecanoyl)amino]propanoic acid
CID 20689915
N-(1-cyanopropan-2-yl)-N-methyldodecanamide
CID 63296980
N-(1-amino-1-sulfanylidenepropan-2-yl)-N-methylnonanamide
CID 65448406
ethane;N-methyl-N-propan-2-ylnonanamide
CID 142045586
ethyl 5-hydroxyhexadecanoate
CID 171612820
bis[[(2S)-2-[methyl(octadecanoyl)amino]propanoyl]oxy]alumanyl (2S)-2-[methyl(octadecanoyl)amino]propanoate
CID 139835757
butanedioic acid;1-hydroperoxyoctadecane
CID 154975384
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecyl]-4-hydroperoxy-N-methylbutanamide?
The IUPAC name of N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecyl]-4-hydroperoxy-N-methylbutanamide (CID 20686572) is N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecyl]-4-hydroperoxy-N-methylbutanamide.
What is the SMILES notation for N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecyl]-4-hydroperoxy-N-methylbutanamide?
The canonical SMILES for N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecyl]-4-hydroperoxy-N-methylbutanamide is CCCCCCCCCCCCC(c1nnc2c(Cl)c(C)[nH]n12)N(C)C(=O)CCCOO.
What is the InChIKey of N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecyl]-4-hydroperoxy-N-methylbutanamide?
The InChIKey is OWGLAMDRTFJYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40ClN5O3/c1-4-5-6-7-8-9-10-11-12-13-15-19(28(3)20(30)16-14-17-32-31)22-25-26-23-21(24)18(2)27-29(22)23/h19,27,31H,4-17H2,1-3H3.
What are the key properties of N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecyl]-4-hydroperoxy-N-methylbutanamide?
N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecyl]-4-hydroperoxy-N-methylbutanamide has a molecular weight of 470.06 g/mol, XLogP of 6.10, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecyl]-4-hydroperoxy-N-methylbutanamide is sourced from PubChem (CID 20686572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).