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

C21H19Cl3N6 — CID 24810180

IUPAC1-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole
SMILESCCCCn1nnnc1-c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C21H19Cl3N6/c1-3-4-11-29-21(25-27-28-29)19-13(2)20(14-5-7-15(22)8-6-14)30(26-19)18-10-9-16(23)12-17(18)24/h5-10,12H,3-4,11H2,1-2H3
InChIKeyYAZZILVYHPKGFT-UHFFFAOYSA-N
MW461.78 g/mol
LogP6.26
Rot. Bonds6

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

1-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole (PubChem CID 24810180) has the molecular formula C21H19Cl3N6 and a molecular weight of 461.78 g/mol. Its IUPAC name is 1-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole.

Molecular Properties

Compound Name1-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole
PubChem CID24810180
Molecular FormulaC21H19Cl3N6
Molecular Weight461.78 g/mol
Exact Mass460.07
IUPAC Name1-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole
SMILESCCCCn1nnnc1-c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C21H19Cl3N6/c1-3-4-11-29-21(25-27-28-29)19-13(2)20(14-5-7-15(22)8-6-14)30(26-19)18-10-9-16(23)12-17(18)24/h5-10,12H,3-4,11H2,1-2H3
InChIKeyYAZZILVYHPKGFT-UHFFFAOYSA-N
XLogP6.26
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.78
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole?
The IUPAC name of 1-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole (CID 24810180) is 1-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole.
What is the SMILES notation for 1-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole?
The canonical SMILES for 1-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole is CCCCn1nnnc1-c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 1-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole?
The InChIKey is YAZZILVYHPKGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N6/c1-3-4-11-29-21(25-27-28-29)19-13(2)20(14-5-7-15(22)8-6-14)30(26-19)18-10-9-16(23)12-17(18)24/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of 1-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole?
1-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole has a molecular weight of 461.78 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole is sourced from PubChem (CID 24810180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).