4-[2-tert-butylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C25H28N4OS — CID 2131722

IUPAC4-[2-tert-butylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1ccc(-c2cs/c(=N\C(C)(C)C)n2-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C25H28N4OS/c1-17-12-14-19(15-13-17)21-16-31-24(26-25(3,4)5)28(21)22-18(2)27(6)29(23(22)30)20-10-8-7-9-11-20/h7-16H,1-6H3/b26-24-
InChIKeyBEZVYSJIZMWIIW-LCUIJRPUSA-N
MW432.59 g/mol
LogP5.01
Rot. Bonds3

About 4-[2-tert-butylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[2-tert-butylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2131722) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is 4-[2-tert-butylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[2-tert-butylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID2131722
Molecular FormulaC25H28N4OS
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC Name4-[2-tert-butylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1ccc(-c2cs/c(=N\C(C)(C)C)n2-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C25H28N4OS/c1-17-12-14-19(15-13-17)21-16-31-24(26-25(3,4)5)28(21)22-18(2)27(6)29(23(22)30)20-10-8-7-9-11-20/h7-16H,1-6H3/b26-24-
InChIKeyBEZVYSJIZMWIIW-LCUIJRPUSA-N
XLogP5.01
TPSA44.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[2-tert-butylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2131722) is 4-[2-tert-butylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[2-tert-butylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[2-tert-butylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1ccc(-c2cs/c(=N\C(C)(C)C)n2-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 4-[2-tert-butylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is BEZVYSJIZMWIIW-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-17-12-14-19(15-13-17)21-16-31-24(26-25(3,4)5)28(21)22-18(2)27(6)29(23(22)30)20-10-8-7-9-11-20/h7-16H,1-6H3/b26-24-.
What are the key properties of 4-[2-tert-butylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[2-tert-butylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 432.59 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2131722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).