2-[5-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol

C26H23N3O3S — CID 155527660

IUPAC2-[5-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol
SMILESCOc1ccc(C2=NN(c3nc(-c4cccc(OC)c4)cs3)C(c3ccccc3O)C2)cc1
InChIInChI=1S/C26H23N3O3S/c1-31-19-12-10-17(11-13-19)22-15-24(21-8-3-4-9-25(21)30)29(28-22)26-27-23(16-33-26)18-6-5-7-20(14-18)32-2/h3-14,16,24,30H,15H2,1-2H3
InChIKeyYXIDXDBEDUDUOU-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.89
Rot. Bonds6

About 2-[5-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol

2-[5-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol (PubChem CID 155527660) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol
PubChem CID155527660
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Name2-[5-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol
SMILESCOc1ccc(C2=NN(c3nc(-c4cccc(OC)c4)cs3)C(c3ccccc3O)C2)cc1
InChIInChI=1S/C26H23N3O3S/c1-31-19-12-10-17(11-13-19)22-15-24(21-8-3-4-9-25(21)30)29(28-22)26-27-23(16-33-26)18-6-5-7-20(14-18)32-2/h3-14,16,24,30H,15H2,1-2H3
InChIKeyYXIDXDBEDUDUOU-UHFFFAOYSA-N
XLogP5.89
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol?
The IUPAC name of 2-[5-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol (CID 155527660) is 2-[5-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol is COc1ccc(C2=NN(c3nc(-c4cccc(OC)c4)cs3)C(c3ccccc3O)C2)cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol?
The InChIKey is YXIDXDBEDUDUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-31-19-12-10-17(11-13-19)22-15-24(21-8-3-4-9-25(21)30)29(28-22)26-27-23(16-33-26)18-6-5-7-20(14-18)32-2/h3-14,16,24,30H,15H2,1-2H3.
What are the key properties of 2-[5-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol?
2-[5-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol has a molecular weight of 457.56 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol is sourced from PubChem (CID 155527660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).