[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[(2-methyl-3-octylsulfonylpropanoyl)amino]propanoate

C24H40ClN5O5S — CID 59937835

IUPAC[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[(2-methyl-3-octylsulfonylpropanoyl)amino]propanoate
SMILESCCCCCCCCS(=O)(=O)CC(C)C(=O)NCCC(=O)OCC(C)(C)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C24H40ClN5O5S/c1-6-7-8-9-10-11-14-36(33,34)15-17(2)22(32)26-13-12-19(31)35-16-24(4,5)23-28-27-21-20(25)18(3)29-30(21)23/h17,29H,6-16H2,1-5H3,(H,26,32)
InChIKeyRFYISPSNIXJANK-UHFFFAOYSA-N
MW546.13 g/mol
LogP3.76
Rot. Bonds16

About [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[(2-methyl-3-octylsulfonylpropanoyl)amino]propanoate

[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[(2-methyl-3-octylsulfonylpropanoyl)amino]propanoate (PubChem CID 59937835) has the molecular formula C24H40ClN5O5S and a molecular weight of 546.13 g/mol. Its IUPAC name is [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[(2-methyl-3-octylsulfonylpropanoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[(2-methyl-3-octylsulfonylpropanoyl)amino]propanoate
PubChem CID59937835
Molecular FormulaC24H40ClN5O5S
Molecular Weight546.13 g/mol
Exact Mass545.24
IUPAC Name[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[(2-methyl-3-octylsulfonylpropanoyl)amino]propanoate
SMILESCCCCCCCCS(=O)(=O)CC(C)C(=O)NCCC(=O)OCC(C)(C)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C24H40ClN5O5S/c1-6-7-8-9-10-11-14-36(33,34)15-17(2)22(32)26-13-12-19(31)35-16-24(4,5)23-28-27-21-20(25)18(3)29-30(21)23/h17,29H,6-16H2,1-5H3,(H,26,32)
InChIKeyRFYISPSNIXJANK-UHFFFAOYSA-N
XLogP3.76
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.13
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
5-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)benzene-1,3-diol;[2-methyl-2-(6-methyl-7-methylidenepyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl] 3-(dodecanoylamino)propanoate
CID 91556248
7-chloro-3-(1-dodecylsulfonylpropan-2-yl)-N-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
CID 54171894
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide
CID 22950619
N-[5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide
CID 53439392
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(methylcarbamoylamino)phenoxy]dodecanamide
CID 20690068
N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-2-methylpropanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(2-methylpropanoylamino)phenoxy]decanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(2-methylpropanoylamino)phenoxy]tetradecanamide
CID 91593173
2-chloro-2-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-4,4-dimethyl-3-oxo-N-phenylpentanamide
CID 20573967
4-[[6-tert-butyl-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]-ethoxycarbonylamino]-2,6-dichlorophenolate
CID 21059067
methyl 11-(2-methyl-3-octylsulfanylpropyl)sulfonylundecanoate
CID 56617122
ethyl 3-[(3-amino-2-methylpropanoyl)amino]propanoate
CID 62668583
7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide
CID 90732244

Frequently Asked Questions

What is the IUPAC name of [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[(2-methyl-3-octylsulfonylpropanoyl)amino]propanoate?
The IUPAC name of [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[(2-methyl-3-octylsulfonylpropanoyl)amino]propanoate (CID 59937835) is [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[(2-methyl-3-octylsulfonylpropanoyl)amino]propanoate.
What is the SMILES notation for [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[(2-methyl-3-octylsulfonylpropanoyl)amino]propanoate?
The canonical SMILES for [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[(2-methyl-3-octylsulfonylpropanoyl)amino]propanoate is CCCCCCCCS(=O)(=O)CC(C)C(=O)NCCC(=O)OCC(C)(C)c1nnc2c(Cl)c(C)[nH]n12.
What is the InChIKey of [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[(2-methyl-3-octylsulfonylpropanoyl)amino]propanoate?
The InChIKey is RFYISPSNIXJANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40ClN5O5S/c1-6-7-8-9-10-11-14-36(33,34)15-17(2)22(32)26-13-12-19(31)35-16-24(4,5)23-28-27-21-20(25)18(3)29-30(21)23/h17,29H,6-16H2,1-5H3,(H,26,32).
What are the key properties of [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[(2-methyl-3-octylsulfonylpropanoyl)amino]propanoate?
[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[(2-methyl-3-octylsulfonylpropanoyl)amino]propanoate has a molecular weight of 546.13 g/mol, XLogP of 3.76, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[(2-methyl-3-octylsulfonylpropanoyl)amino]propanoate is sourced from PubChem (CID 59937835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).