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

C22H21Cl3N6 — CID 24810182

IUPAC5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-pentyltetrazole
SMILESCCCCCn1nnnc1-c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H21Cl3N6/c1-3-4-5-12-30-22(26-28-29-30)20-14(2)21(15-6-8-16(23)9-7-15)31(27-20)19-11-10-17(24)13-18(19)25/h6-11,13H,3-5,12H2,1-2H3
InChIKeyBDSMXKZHSJSCMW-UHFFFAOYSA-N
MW475.81 g/mol
LogP6.65
Rot. Bonds7

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

5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-pentyltetrazole (PubChem CID 24810182) has the molecular formula C22H21Cl3N6 and a molecular weight of 475.81 g/mol. Its IUPAC name is 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-pentyltetrazole.

Molecular Properties

Compound Name5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-pentyltetrazole
PubChem CID24810182
Molecular FormulaC22H21Cl3N6
Molecular Weight475.81 g/mol
Exact Mass474.09
IUPAC Name5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-pentyltetrazole
SMILESCCCCCn1nnnc1-c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H21Cl3N6/c1-3-4-5-12-30-22(26-28-29-30)20-14(2)21(15-6-8-16(23)9-7-15)31(27-20)19-11-10-17(24)13-18(19)25/h6-11,13H,3-5,12H2,1-2H3
InChIKeyBDSMXKZHSJSCMW-UHFFFAOYSA-N
XLogP6.65
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.81
LogP ≤ 56.65
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-pentyltetrazole?
The IUPAC name of 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-pentyltetrazole (CID 24810182) is 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-pentyltetrazole.
What is the SMILES notation for 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-pentyltetrazole?
The canonical SMILES for 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-pentyltetrazole is CCCCCn1nnnc1-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-pentyltetrazole?
The InChIKey is BDSMXKZHSJSCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N6/c1-3-4-5-12-30-22(26-28-29-30)20-14(2)21(15-6-8-16(23)9-7-15)31(27-20)19-11-10-17(24)13-18(19)25/h6-11,13H,3-5,12H2,1-2H3.
What are the key properties of 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-pentyltetrazole?
5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-pentyltetrazole has a molecular weight of 475.81 g/mol, XLogP of 6.65, 7 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-pentyltetrazole is sourced from PubChem (CID 24810182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).