3-tert-butyl-5-[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-3-yl]-1,2-oxazole

C24H23Cl2N3O — CID 59703699

IUPAC3-tert-butyl-5-[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-3-yl]-1,2-oxazole
SMILESCc1ccc(-c2c(C)c(-c3cc(C(C)(C)C)no3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H23Cl2N3O/c1-14-6-8-16(9-7-14)23-15(2)22(20-13-21(28-30-20)24(3,4)5)27-29(23)19-11-10-17(25)12-18(19)26/h6-13H,1-5H3
InChIKeyXUJQTNAUQGKVAM-UHFFFAOYSA-N
MW440.37 g/mol
LogP7.42
Rot. Bonds3

About 3-tert-butyl-5-[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-3-yl]-1,2-oxazole

3-tert-butyl-5-[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-3-yl]-1,2-oxazole (PubChem CID 59703699) has the molecular formula C24H23Cl2N3O and a molecular weight of 440.37 g/mol. Its IUPAC name is 3-tert-butyl-5-[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-tert-butyl-5-[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-3-yl]-1,2-oxazole
PubChem CID59703699
Molecular FormulaC24H23Cl2N3O
Molecular Weight440.37 g/mol
Exact Mass439.12
IUPAC Name3-tert-butyl-5-[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-3-yl]-1,2-oxazole
SMILESCc1ccc(-c2c(C)c(-c3cc(C(C)(C)C)no3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H23Cl2N3O/c1-14-6-8-16(9-7-14)23-15(2)22(20-13-21(28-30-20)24(3,4)5)27-29(23)19-11-10-17(25)12-18(19)26/h6-13H,1-5H3
InChIKeyXUJQTNAUQGKVAM-UHFFFAOYSA-N
XLogP7.42
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-3-yl]-1,2-oxazole?
The IUPAC name of 3-tert-butyl-5-[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-3-yl]-1,2-oxazole (CID 59703699) is 3-tert-butyl-5-[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-3-yl]-1,2-oxazole.
What is the SMILES notation for 3-tert-butyl-5-[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-3-yl]-1,2-oxazole?
The canonical SMILES for 3-tert-butyl-5-[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-3-yl]-1,2-oxazole is Cc1ccc(-c2c(C)c(-c3cc(C(C)(C)C)no3)nn2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 3-tert-butyl-5-[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-3-yl]-1,2-oxazole?
The InChIKey is XUJQTNAUQGKVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O/c1-14-6-8-16(9-7-14)23-15(2)22(20-13-21(28-30-20)24(3,4)5)27-29(23)19-11-10-17(25)12-18(19)26/h6-13H,1-5H3.
What are the key properties of 3-tert-butyl-5-[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-3-yl]-1,2-oxazole?
3-tert-butyl-5-[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-3-yl]-1,2-oxazole has a molecular weight of 440.37 g/mol, XLogP of 7.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-3-yl]-1,2-oxazole is sourced from PubChem (CID 59703699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).