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

C25H21N3O2S — CID 155544856

IUPAC2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol
SMILESCOc1ccc(-c2csc(N3N=C(c4ccccc4)CC3c3ccccc3O)n2)cc1
InChIInChI=1S/C25H21N3O2S/c1-30-19-13-11-18(12-14-19)22-16-31-25(26-22)28-23(20-9-5-6-10-24(20)29)15-21(27-28)17-7-3-2-4-8-17/h2-14,16,23,29H,15H2,1H3
InChIKeyLDVODOMCSBPUEX-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.88
Rot. Bonds5

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

2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol (PubChem CID 155544856) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol
PubChem CID155544856
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol
SMILESCOc1ccc(-c2csc(N3N=C(c4ccccc4)CC3c3ccccc3O)n2)cc1
InChIInChI=1S/C25H21N3O2S/c1-30-19-13-11-18(12-14-19)22-16-31-25(26-22)28-23(20-9-5-6-10-24(20)29)15-21(27-28)17-7-3-2-4-8-17/h2-14,16,23,29H,15H2,1H3
InChIKeyLDVODOMCSBPUEX-UHFFFAOYSA-N
XLogP5.88
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol?
The IUPAC name of 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol (CID 155544856) is 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol.
What is the SMILES notation for 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol?
The canonical SMILES for 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol is COc1ccc(-c2csc(N3N=C(c4ccccc4)CC3c3ccccc3O)n2)cc1.
What is the InChIKey of 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol?
The InChIKey is LDVODOMCSBPUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-30-19-13-11-18(12-14-19)22-16-31-25(26-22)28-23(20-9-5-6-10-24(20)29)15-21(27-28)17-7-3-2-4-8-17/h2-14,16,23,29H,15H2,1H3.
What are the key properties of 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol?
2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol has a molecular weight of 427.53 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenol is sourced from PubChem (CID 155544856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).