4-[(4-hydroxyphenyl)-[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one

C33H26N6O5S2 — CID 3119908

IUPAC4-[(4-hydroxyphenyl)-[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2nc(-c3ccccc3O)cs2)C(=O)C1C(c1ccc(O)cc1)C1C(=O)N(c2nc(-c3ccccc3O)cs2)N=C1C
InChIInChI=1S/C33H26N6O5S2/c1-17-27(30(43)38(36-17)32-34-23(15-45-32)21-7-3-5-9-25(21)41)29(19-11-13-20(40)14-12-19)28-18(2)37-39(31(28)44)33-35-24(16-46-33)22-8-4-6-10-26(22)42/h3-16,27-29,40-42H,1-2H3
InChIKeyCOXHWHBVKXTTJI-UHFFFAOYSA-N
MW650.74 g/mol
LogP6.21
Rot. Bonds7

About 4-[(4-hydroxyphenyl)-[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one

4-[(4-hydroxyphenyl)-[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one (PubChem CID 3119908) has the molecular formula C33H26N6O5S2 and a molecular weight of 650.74 g/mol. Its IUPAC name is 4-[(4-hydroxyphenyl)-[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-hydroxyphenyl)-[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
PubChem CID3119908
Molecular FormulaC33H26N6O5S2
Molecular Weight650.74 g/mol
Exact Mass650.14
IUPAC Name4-[(4-hydroxyphenyl)-[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2nc(-c3ccccc3O)cs2)C(=O)C1C(c1ccc(O)cc1)C1C(=O)N(c2nc(-c3ccccc3O)cs2)N=C1C
InChIInChI=1S/C33H26N6O5S2/c1-17-27(30(43)38(36-17)32-34-23(15-45-32)21-7-3-5-9-25(21)41)29(19-11-13-20(40)14-12-19)28-18(2)37-39(31(28)44)33-35-24(16-46-33)22-8-4-6-10-26(22)42/h3-16,27-29,40-42H,1-2H3
InChIKeyCOXHWHBVKXTTJI-UHFFFAOYSA-N
XLogP6.21
TPSA151.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[(4-hydroxyphenyl)-[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyphenyl)-[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 4-[(4-hydroxyphenyl)-[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one (CID 3119908) is 4-[(4-hydroxyphenyl)-[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-hydroxyphenyl)-[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 4-[(4-hydroxyphenyl)-[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2nc(-c3ccccc3O)cs2)C(=O)C1C(c1ccc(O)cc1)C1C(=O)N(c2nc(-c3ccccc3O)cs2)N=C1C.
What is the InChIKey of 4-[(4-hydroxyphenyl)-[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is COXHWHBVKXTTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6O5S2/c1-17-27(30(43)38(36-17)32-34-23(15-45-32)21-7-3-5-9-25(21)41)29(19-11-13-20(40)14-12-19)28-18(2)37-39(31(28)44)33-35-24(16-46-33)22-8-4-6-10-26(22)42/h3-16,27-29,40-42H,1-2H3.
What are the key properties of 4-[(4-hydroxyphenyl)-[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one?
4-[(4-hydroxyphenyl)-[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 650.74 g/mol, XLogP of 6.21, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyphenyl)-[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 3119908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).