5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-octyltetrazole

C25H27Cl3N6 — CID 24810236

IUPAC5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-octyltetrazole
SMILESCCCCCCCCn1nnnc1-c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C25H27Cl3N6/c1-3-4-5-6-7-8-15-33-25(29-31-32-33)23-17(2)24(18-9-11-19(26)12-10-18)34(30-23)22-14-13-20(27)16-21(22)28/h9-14,16H,3-8,15H2,1-2H3
InChIKeyFSKSASIPDUBHDM-UHFFFAOYSA-N
MW517.89 g/mol
LogP7.82
Rot. Bonds10

About 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-octyltetrazole

5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-octyltetrazole (PubChem CID 24810236) has the molecular formula C25H27Cl3N6 and a molecular weight of 517.89 g/mol. Its IUPAC name is 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-octyltetrazole.

Molecular Properties

Compound Name5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-octyltetrazole
PubChem CID24810236
Molecular FormulaC25H27Cl3N6
Molecular Weight517.89 g/mol
Exact Mass516.14
IUPAC Name5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-octyltetrazole
SMILESCCCCCCCCn1nnnc1-c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C25H27Cl3N6/c1-3-4-5-6-7-8-15-33-25(29-31-32-33)23-17(2)24(18-9-11-19(26)12-10-18)34(30-23)22-14-13-20(27)16-21(22)28/h9-14,16H,3-8,15H2,1-2H3
InChIKeyFSKSASIPDUBHDM-UHFFFAOYSA-N
XLogP7.82
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.89
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-octyltetrazole?
The IUPAC name of 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-octyltetrazole (CID 24810236) is 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-octyltetrazole.
What is the SMILES notation for 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-octyltetrazole?
The canonical SMILES for 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-octyltetrazole is CCCCCCCCn1nnnc1-c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-octyltetrazole?
The InChIKey is FSKSASIPDUBHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl3N6/c1-3-4-5-6-7-8-15-33-25(29-31-32-33)23-17(2)24(18-9-11-19(26)12-10-18)34(30-23)22-14-13-20(27)16-21(22)28/h9-14,16H,3-8,15H2,1-2H3.
What are the key properties of 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-octyltetrazole?
5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-octyltetrazole has a molecular weight of 517.89 g/mol, XLogP of 7.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-octyltetrazole is sourced from PubChem (CID 24810236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).