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

C33H25N7O6S2 — CID 3119909

IUPAC2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2nc(-c3ccccc3O)cs2)C(=O)C1C(c1cccc([N+](=O)[O-])c1)C1C(=O)N(c2nc(-c3ccccc3O)cs2)N=C1C
InChIInChI=1S/C33H25N7O6S2/c1-17-27(30(43)38(36-17)32-34-23(15-47-32)21-10-3-5-12-25(21)41)29(19-8-7-9-20(14-19)40(45)46)28-18(2)37-39(31(28)44)33-35-24(16-48-33)22-11-4-6-13-26(22)42/h3-16,27-29,41-42H,1-2H3
InChIKeyRQAQYGIIOXPHEP-UHFFFAOYSA-N
MW679.74 g/mol
LogP6.41
Rot. Bonds8

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

2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 3119909) has the molecular formula C33H25N7O6S2 and a molecular weight of 679.74 g/mol. Its IUPAC name is 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one
PubChem CID3119909
Molecular FormulaC33H25N7O6S2
Molecular Weight679.74 g/mol
Exact Mass679.13
IUPAC Name2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2nc(-c3ccccc3O)cs2)C(=O)C1C(c1cccc([N+](=O)[O-])c1)C1C(=O)N(c2nc(-c3ccccc3O)cs2)N=C1C
InChIInChI=1S/C33H25N7O6S2/c1-17-27(30(43)38(36-17)32-34-23(15-47-32)21-10-3-5-12-25(21)41)29(19-8-7-9-20(14-19)40(45)46)28-18(2)37-39(31(28)44)33-35-24(16-48-33)22-11-4-6-13-26(22)42/h3-16,27-29,41-42H,1-2H3
InChIKeyRQAQYGIIOXPHEP-UHFFFAOYSA-N
XLogP6.41
TPSA174.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.74
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one (CID 3119909) is 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2nc(-c3ccccc3O)cs2)C(=O)C1C(c1cccc([N+](=O)[O-])c1)C1C(=O)N(c2nc(-c3ccccc3O)cs2)N=C1C.
What is the InChIKey of 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is RQAQYGIIOXPHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N7O6S2/c1-17-27(30(43)38(36-17)32-34-23(15-47-32)21-10-3-5-12-25(21)41)29(19-8-7-9-20(14-19)40(45)46)28-18(2)37-39(31(28)44)33-35-24(16-48-33)22-11-4-6-13-26(22)42/h3-16,27-29,41-42H,1-2H3.
What are the key properties of 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one?
2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 679.74 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 3119909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).