2-[5-methyl-3-(4-methylphenyl)pyrazol-1-yl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione;(4E)-2-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione

C44H49N3O6S — CID 159752129

IUPAC2-[5-methyl-3-(4-methylphenyl)pyrazol-1-yl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione;(4E)-2-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
SMILESCc1ccc(-c2cc(C)n(C3C(=O)CC(CC4CCOCC4)C3=O)n2)cc1.Cc1ccc(-c2nc(C3C(=O)C/C(=C\C4CCOCC4)C3=O)c(C)s2)cc1
InChIInChI=1S/C22H26N2O3.C22H23NO3S/c1-14-3-5-17(6-4-14)19-11-15(2)24(23-19)21-20(25)13-18(22(21)26)12-16-7-9-27-10-8-16;1-13-3-5-16(6-4-13)22-23-20(14(2)27-22)19-18(24)12-17(21(19)25)11-15-7-9-26-10-8-15/h3-6,11,16,18,21H,7-10,12-13H2,1-2H3;3-6,11,15,19H,7-10,12H2,1-2H3/b;17-11+
InChIKeyNDTYGDRJANFOBM-GNKLODFQSA-N
MW747.96 g/mol
LogP8.09
Rot. Bonds7

About 2-[5-methyl-3-(4-methylphenyl)pyrazol-1-yl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione;(4E)-2-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione

2-[5-methyl-3-(4-methylphenyl)pyrazol-1-yl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione;(4E)-2-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione (PubChem CID 159752129) has the molecular formula C44H49N3O6S and a molecular weight of 747.96 g/mol. Its IUPAC name is 2-[5-methyl-3-(4-methylphenyl)pyrazol-1-yl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione;(4E)-2-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[5-methyl-3-(4-methylphenyl)pyrazol-1-yl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione;(4E)-2-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
PubChem CID159752129
Molecular FormulaC44H49N3O6S
Molecular Weight747.96 g/mol
Exact Mass747.33
IUPAC Name2-[5-methyl-3-(4-methylphenyl)pyrazol-1-yl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione;(4E)-2-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
SMILESCc1ccc(-c2cc(C)n(C3C(=O)CC(CC4CCOCC4)C3=O)n2)cc1.Cc1ccc(-c2nc(C3C(=O)C/C(=C\C4CCOCC4)C3=O)c(C)s2)cc1
InChIInChI=1S/C22H26N2O3.C22H23NO3S/c1-14-3-5-17(6-4-14)19-11-15(2)24(23-19)21-20(25)13-18(22(21)26)12-16-7-9-27-10-8-16;1-13-3-5-16(6-4-13)22-23-20(14(2)27-22)19-18(24)12-17(21(19)25)11-15-7-9-26-10-8-15/h3-6,11,16,18,21H,7-10,12-13H2,1-2H3;3-6,11,15,19H,7-10,12H2,1-2H3/b;17-11+
InChIKeyNDTYGDRJANFOBM-GNKLODFQSA-N
XLogP8.09
TPSA117.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.96
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(4-methylphenyl)pyrazol-1-yl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione;(4E)-2-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?
The IUPAC name of 2-[5-methyl-3-(4-methylphenyl)pyrazol-1-yl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione;(4E)-2-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione (CID 159752129) is 2-[5-methyl-3-(4-methylphenyl)pyrazol-1-yl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione;(4E)-2-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione.
What is the SMILES notation for 2-[5-methyl-3-(4-methylphenyl)pyrazol-1-yl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione;(4E)-2-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?
The canonical SMILES for 2-[5-methyl-3-(4-methylphenyl)pyrazol-1-yl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione;(4E)-2-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione is Cc1ccc(-c2cc(C)n(C3C(=O)CC(CC4CCOCC4)C3=O)n2)cc1.Cc1ccc(-c2nc(C3C(=O)C/C(=C\C4CCOCC4)C3=O)c(C)s2)cc1.
What is the InChIKey of 2-[5-methyl-3-(4-methylphenyl)pyrazol-1-yl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione;(4E)-2-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?
The InChIKey is NDTYGDRJANFOBM-GNKLODFQSA-N. The full InChI is InChI=1S/C22H26N2O3.C22H23NO3S/c1-14-3-5-17(6-4-14)19-11-15(2)24(23-19)21-20(25)13-18(22(21)26)12-16-7-9-27-10-8-16;1-13-3-5-16(6-4-13)22-23-20(14(2)27-22)19-18(24)12-17(21(19)25)11-15-7-9-26-10-8-15/h3-6,11,16,18,21H,7-10,12-13H2,1-2H3;3-6,11,15,19H,7-10,12H2,1-2H3/b;17-11+.
What are the key properties of 2-[5-methyl-3-(4-methylphenyl)pyrazol-1-yl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione;(4E)-2-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?
2-[5-methyl-3-(4-methylphenyl)pyrazol-1-yl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione;(4E)-2-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione has a molecular weight of 747.96 g/mol, XLogP of 8.09, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(4-methylphenyl)pyrazol-1-yl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione;(4E)-2-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione is sourced from PubChem (CID 159752129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).