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

C25H18ClN5O2S — CID 5220984

IUPAC4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc(-c2csc(-n3[nH]c(-c4ccccc4)c(/N=N/c4cccc(Cl)c4)c3=O)n2)cc1
InChIInChI=1S/C25H18ClN5O2S/c1-33-20-12-10-16(11-13-20)21-15-34-25(27-21)31-24(32)23(22(30-31)17-6-3-2-4-7-17)29-28-19-9-5-8-18(26)14-19/h2-15,30H,1H3/b29-28+
InChIKeySXQWPZIRKDBSES-ZQHSETAFSA-N
MW487.97 g/mol
LogP7.03
Rot. Bonds6

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

4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one (PubChem CID 5220984) has the molecular formula C25H18ClN5O2S and a molecular weight of 487.97 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one
PubChem CID5220984
Molecular FormulaC25H18ClN5O2S
Molecular Weight487.97 g/mol
Exact Mass487.09
IUPAC Name4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc(-c2csc(-n3[nH]c(-c4ccccc4)c(/N=N/c4cccc(Cl)c4)c3=O)n2)cc1
InChIInChI=1S/C25H18ClN5O2S/c1-33-20-12-10-16(11-13-20)21-15-34-25(27-21)31-24(32)23(22(30-31)17-6-3-2-4-7-17)29-28-19-9-5-8-18(26)14-19/h2-15,30H,1H3/b29-28+
InChIKeySXQWPZIRKDBSES-ZQHSETAFSA-N
XLogP7.03
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.97
LogP ≤ 57.03
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-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one (CID 5220984) is 4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one is COc1ccc(-c2csc(-n3[nH]c(-c4ccccc4)c(/N=N/c4cccc(Cl)c4)c3=O)n2)cc1.
What is the InChIKey of 4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one?
The InChIKey is SXQWPZIRKDBSES-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H18ClN5O2S/c1-33-20-12-10-16(11-13-20)21-15-34-25(27-21)31-24(32)23(22(30-31)17-6-3-2-4-7-17)29-28-19-9-5-8-18(26)14-19/h2-15,30H,1H3/b29-28+.
What are the key properties of 4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one?
4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one has a molecular weight of 487.97 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 5220984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).