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

C23H21Cl3N6 — CID 24810041

IUPAC5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexyltetrazole
SMILESCc1c(-c2nnn(C3CCCCC3)n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl3N6/c1-14-21(23-27-30-32(29-23)18-5-3-2-4-6-18)28-31(20-12-11-17(25)13-19(20)26)22(14)15-7-9-16(24)10-8-15/h7-13,18H,2-6H2,1H3
InChIKeyTZQJBFDOEVIOKD-UHFFFAOYSA-N
MW487.82 g/mol
LogP6.97
Rot. Bonds4

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

5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexyltetrazole (PubChem CID 24810041) has the molecular formula C23H21Cl3N6 and a molecular weight of 487.82 g/mol. Its IUPAC name is 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexyltetrazole.

Molecular Properties

Compound Name5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexyltetrazole
PubChem CID24810041
Molecular FormulaC23H21Cl3N6
Molecular Weight487.82 g/mol
Exact Mass486.09
IUPAC Name5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexyltetrazole
SMILESCc1c(-c2nnn(C3CCCCC3)n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl3N6/c1-14-21(23-27-30-32(29-23)18-5-3-2-4-6-18)28-31(20-12-11-17(25)13-19(20)26)22(14)15-7-9-16(24)10-8-15/h7-13,18H,2-6H2,1H3
InChIKeyTZQJBFDOEVIOKD-UHFFFAOYSA-N
XLogP6.97
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.82
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-2-cyclohexyltetrazole?
The IUPAC name of 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexyltetrazole (CID 24810041) is 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexyltetrazole.
What is the SMILES notation for 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexyltetrazole?
The canonical SMILES for 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexyltetrazole is Cc1c(-c2nnn(C3CCCCC3)n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexyltetrazole?
The InChIKey is TZQJBFDOEVIOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N6/c1-14-21(23-27-30-32(29-23)18-5-3-2-4-6-18)28-31(20-12-11-17(25)13-19(20)26)22(14)15-7-9-16(24)10-8-15/h7-13,18H,2-6H2,1H3.
What are the key properties of 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexyltetrazole?
5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexyltetrazole has a molecular weight of 487.82 g/mol, XLogP of 6.97, 4 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]-2-cyclohexyltetrazole is sourced from PubChem (CID 24810041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).