5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1H-1,2,4-triazole

C22H20Cl3N5 — CID 24810590

IUPAC5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1H-1,2,4-triazole
SMILESCCC(C)c1nc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)n[nH]1
InChIInChI=1S/C22H20Cl3N5/c1-4-12(2)21-26-22(28-27-21)19-13(3)20(14-5-7-15(23)8-6-14)30(29-19)18-10-9-16(24)11-17(18)25/h5-12H,4H2,1-3H3,(H,26,27,28)
InChIKeyZDZGSWVKGCOXIP-UHFFFAOYSA-N
MW460.80 g/mol
LogP7.11
Rot. Bonds5

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

5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1H-1,2,4-triazole (PubChem CID 24810590) has the molecular formula C22H20Cl3N5 and a molecular weight of 460.80 g/mol. Its IUPAC name is 5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1H-1,2,4-triazole
PubChem CID24810590
Molecular FormulaC22H20Cl3N5
Molecular Weight460.80 g/mol
Exact Mass459.08
IUPAC Name5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1H-1,2,4-triazole
SMILESCCC(C)c1nc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)n[nH]1
InChIInChI=1S/C22H20Cl3N5/c1-4-12(2)21-26-22(28-27-21)19-13(3)20(14-5-7-15(23)8-6-14)30(29-19)18-10-9-16(24)11-17(18)25/h5-12H,4H2,1-3H3,(H,26,27,28)
InChIKeyZDZGSWVKGCOXIP-UHFFFAOYSA-N
XLogP7.11
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,2,4-oxadiazole
CID 66844239
3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1H-1,2,4-triazole
CID 24810481
3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-ethyl-5-propan-2-yl-1,2,4-triazole
CID 66844825
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-(1-propan-2-ylimidazol-4-yl)pyrazole
CID 45484808
1-(2,4-dichlorophenyl)-3,5-bis(3,4-dichlorophenyl)-4-methylpyrazole
CID 17025529
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]ethanol
CID 123417609
5-(4-chlorophenyl)-3-(1-cyclobutylimidazol-4-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole
CID 45484803
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-hexan-2-yl-1,3,4-oxadiazole
CID 66844198
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-phenylethyl)-1,3,4-thiadiazole
CID 24810537
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 66843959
N-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazol-2-amine
CID 66844270
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1H-1,2,4-triazole (CID 24810590) is 5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1H-1,2,4-triazole is CCC(C)c1nc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)n[nH]1.
What is the InChIKey of 5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1H-1,2,4-triazole?
The InChIKey is ZDZGSWVKGCOXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N5/c1-4-12(2)21-26-22(28-27-21)19-13(3)20(14-5-7-15(23)8-6-14)30(29-19)18-10-9-16(24)11-17(18)25/h5-12H,4H2,1-3H3,(H,26,27,28).
What are the key properties of 5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1H-1,2,4-triazole?
5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1H-1,2,4-triazole has a molecular weight of 460.80 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 24810590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).