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

C21H19Cl3N6 — CID 24855201

IUPAC2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole
SMILESCCCCn1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)n1
InChIInChI=1S/C21H19Cl3N6/c1-3-4-11-29-27-21(25-28-29)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
InChIKeyQLMGYXYWRHBXKL-UHFFFAOYSA-N
MW461.78 g/mol
LogP6.26
Rot. Bonds6

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

2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole (PubChem CID 24855201) has the molecular formula C21H19Cl3N6 and a molecular weight of 461.78 g/mol. Its IUPAC name is 2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole.

Molecular Properties

Compound Name2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole
PubChem CID24855201
Molecular FormulaC21H19Cl3N6
Molecular Weight461.78 g/mol
Exact Mass460.07
IUPAC Name2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole
SMILESCCCCn1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)n1
InChIInChI=1S/C21H19Cl3N6/c1-3-4-11-29-27-21(25-28-29)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
InChIKeyQLMGYXYWRHBXKL-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 2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole?
The IUPAC name of 2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole (CID 24855201) is 2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole.
What is the SMILES notation for 2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole?
The canonical SMILES for 2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole is CCCCn1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)n1.
What is the InChIKey of 2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole?
The InChIKey is QLMGYXYWRHBXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N6/c1-3-4-11-29-27-21(25-28-29)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 2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole?
2-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 2-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole is sourced from PubChem (CID 24855201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).