4-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate

C20H14N5O3S- — CID 135830981

IUPAC4-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate
SMILESCc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1/N=N/c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C20H15N5O3S/c1-12-17(23-22-15-9-7-14(8-10-15)19(27)28)18(26)25(24-12)20-21-16(11-29-20)13-5-3-2-4-6-13/h2-11,24H,1H3,(H,27,28)/p-1/b23-22+
InChIKeyZPUBGAGRUCHQAY-GHVJWSGMSA-M
MW404.43 g/mol
LogP3.38
Rot. Bonds5

About 4-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate

4-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate (PubChem CID 135830981) has the molecular formula C20H14N5O3S- and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate.

Molecular Properties

Compound Name4-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate
PubChem CID135830981
Molecular FormulaC20H14N5O3S-
Molecular Weight404.43 g/mol
Exact Mass404.08
IUPAC Name4-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate
SMILESCc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1/N=N/c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C20H15N5O3S/c1-12-17(23-22-15-9-7-14(8-10-15)19(27)28)18(26)25(24-12)20-21-16(11-29-20)13-5-3-2-4-6-13/h2-11,24H,1H3,(H,27,28)/p-1/b23-22+
InChIKeyZPUBGAGRUCHQAY-GHVJWSGMSA-M
XLogP3.38
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate?
The IUPAC name of 4-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate (CID 135830981) is 4-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate.
What is the SMILES notation for 4-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate?
The canonical SMILES for 4-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate is Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1/N=N/c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate?
The InChIKey is ZPUBGAGRUCHQAY-GHVJWSGMSA-M. The full InChI is InChI=1S/C20H15N5O3S/c1-12-17(23-22-15-9-7-14(8-10-15)19(27)28)18(26)25(24-12)20-21-16(11-29-20)13-5-3-2-4-6-13/h2-11,24H,1H3,(H,27,28)/p-1/b23-22+.
What are the key properties of 4-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate?
4-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate has a molecular weight of 404.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate is sourced from PubChem (CID 135830981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).