[3-oxo-5-pentadecyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] thiocyanate

C25H34Cl3N3OS — CID 20559193

IUPAC[3-oxo-5-pentadecyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] thiocyanate
SMILESCCCCCCCCCCCCCCCc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1SC#N
InChIInChI=1S/C25H34Cl3N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-24(33-18-29)25(32)31(30-22)23-20(27)16-19(26)17-21(23)28/h16-17,30H,2-15H2,1H3
InChIKeyFDQNRXUURAKZDM-UHFFFAOYSA-N
MW530.99 g/mol
LogP9.33
Rot. Bonds16

About [3-oxo-5-pentadecyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] thiocyanate

[3-oxo-5-pentadecyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] thiocyanate (PubChem CID 20559193) has the molecular formula C25H34Cl3N3OS and a molecular weight of 530.99 g/mol. Its IUPAC name is [3-oxo-5-pentadecyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] thiocyanate.

Molecular Properties

Compound Name[3-oxo-5-pentadecyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] thiocyanate
PubChem CID20559193
Molecular FormulaC25H34Cl3N3OS
Molecular Weight530.99 g/mol
Exact Mass529.15
IUPAC Name[3-oxo-5-pentadecyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] thiocyanate
SMILESCCCCCCCCCCCCCCCc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1SC#N
InChIInChI=1S/C25H34Cl3N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-24(33-18-29)25(32)31(30-22)23-20(27)16-19(26)17-21(23)28/h16-17,30H,2-15H2,1H3
InChIKeyFDQNRXUURAKZDM-UHFFFAOYSA-N
XLogP9.33
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.99
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-5-pentadecyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] thiocyanate?
The IUPAC name of [3-oxo-5-pentadecyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] thiocyanate (CID 20559193) is [3-oxo-5-pentadecyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] thiocyanate.
What is the SMILES notation for [3-oxo-5-pentadecyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] thiocyanate?
The canonical SMILES for [3-oxo-5-pentadecyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] thiocyanate is CCCCCCCCCCCCCCCc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1SC#N.
What is the InChIKey of [3-oxo-5-pentadecyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] thiocyanate?
The InChIKey is FDQNRXUURAKZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Cl3N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-24(33-18-29)25(32)31(30-22)23-20(27)16-19(26)17-21(23)28/h16-17,30H,2-15H2,1H3.
What are the key properties of [3-oxo-5-pentadecyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] thiocyanate?
[3-oxo-5-pentadecyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] thiocyanate has a molecular weight of 530.99 g/mol, XLogP of 9.33, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-5-pentadecyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] thiocyanate is sourced from PubChem (CID 20559193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).