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

C21H19N5O2S — CID 3101542

IUPAC4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
SMILESCCOc1ccccc1/N=N/c1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O
InChIInChI=1S/C21H19N5O2S/c1-3-28-18-12-8-7-11-16(18)23-24-19-14(2)25-26(20(19)27)21-22-17(13-29-21)15-9-5-4-6-10-15/h4-13,25H,3H2,1-2H3/b24-23+
InChIKeyWRLVHADVOGFZOZ-WCWDXBQESA-N
MW405.48 g/mol
LogP5.41
Rot. Bonds6

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

4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (PubChem CID 3101542) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
PubChem CID3101542
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
SMILESCCOc1ccccc1/N=N/c1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O
InChIInChI=1S/C21H19N5O2S/c1-3-28-18-12-8-7-11-16(18)23-24-19-14(2)25-26(20(19)27)21-22-17(13-29-21)15-9-5-4-6-10-15/h4-13,25H,3H2,1-2H3/b24-23+
InChIKeyWRLVHADVOGFZOZ-WCWDXBQESA-N
XLogP5.41
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (CID 3101542) is 4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is CCOc1ccccc1/N=N/c1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O.
What is the InChIKey of 4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The InChIKey is WRLVHADVOGFZOZ-WCWDXBQESA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-3-28-18-12-8-7-11-16(18)23-24-19-14(2)25-26(20(19)27)21-22-17(13-29-21)15-9-5-4-6-10-15/h4-13,25H,3H2,1-2H3/b24-23+.
What are the key properties of 4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one has a molecular weight of 405.48 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 3101542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).