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

C20H16FN5OS — CID 3888167

IUPAC4-[(4-fluorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
SMILESCc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4ccc(F)cc4)c3=O)n2)cc1
InChIInChI=1S/C20H16FN5OS/c1-12-3-5-14(6-4-12)17-11-28-20(22-17)26-19(27)18(13(2)25-26)24-23-16-9-7-15(21)8-10-16/h3-11,25H,1-2H3/b24-23+
InChIKeyRIGMFDCNGOGIFU-WCWDXBQESA-N
MW393.45 g/mol
LogP5.46
Rot. Bonds4

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

4-[(4-fluorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one (PubChem CID 3888167) has the molecular formula C20H16FN5OS and a molecular weight of 393.45 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
PubChem CID3888167
Molecular FormulaC20H16FN5OS
Molecular Weight393.45 g/mol
Exact Mass393.11
IUPAC Name4-[(4-fluorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
SMILESCc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4ccc(F)cc4)c3=O)n2)cc1
InChIInChI=1S/C20H16FN5OS/c1-12-3-5-14(6-4-12)17-11-28-20(22-17)26-19(27)18(13(2)25-26)24-23-16-9-7-15(21)8-10-16/h3-11,25H,1-2H3/b24-23+
InChIKeyRIGMFDCNGOGIFU-WCWDXBQESA-N
XLogP5.46
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-fluorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-fluorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one (CID 3888167) is 4-[(4-fluorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-fluorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-fluorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one is Cc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4ccc(F)cc4)c3=O)n2)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The InChIKey is RIGMFDCNGOGIFU-WCWDXBQESA-N. The full InChI is InChI=1S/C20H16FN5OS/c1-12-3-5-14(6-4-12)17-11-28-20(22-17)26-19(27)18(13(2)25-26)24-23-16-9-7-15(21)8-10-16/h3-11,25H,1-2H3/b24-23+.
What are the key properties of 4-[(4-fluorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
4-[(4-fluorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one has a molecular weight of 393.45 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 3888167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).