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

C19H14ClN5OS — CID 2839117

IUPAC4-[(3-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1/N=N/c1cccc(Cl)c1
InChIInChI=1S/C19H14ClN5OS/c1-12-17(23-22-15-9-5-8-14(20)10-15)18(26)25(24-12)19-21-16(11-27-19)13-6-3-2-4-7-13/h2-11,24H,1H3/b23-22+
InChIKeyPPSVMGSFGOGWJR-GHVJWSGMSA-N
MW395.88 g/mol
LogP5.67
Rot. Bonds4

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

4-[(3-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (PubChem CID 2839117) has the molecular formula C19H14ClN5OS and a molecular weight of 395.88 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
PubChem CID2839117
Molecular FormulaC19H14ClN5OS
Molecular Weight395.88 g/mol
Exact Mass395.06
IUPAC Name4-[(3-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1/N=N/c1cccc(Cl)c1
InChIInChI=1S/C19H14ClN5OS/c1-12-17(23-22-15-9-5-8-14(20)10-15)18(26)25(24-12)19-21-16(11-27-19)13-6-3-2-4-7-13/h2-11,24H,1H3/b23-22+
InChIKeyPPSVMGSFGOGWJR-GHVJWSGMSA-N
XLogP5.67
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.88
LogP ≤ 55.67
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-[(3-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(3-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (CID 2839117) is 4-[(3-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(3-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(3-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1/N=N/c1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The InChIKey is PPSVMGSFGOGWJR-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H14ClN5OS/c1-12-17(23-22-15-9-5-8-14(20)10-15)18(26)25(24-12)19-21-16(11-27-19)13-6-3-2-4-7-13/h2-11,24H,1H3/b23-22+.
What are the key properties of 4-[(3-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
4-[(3-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one has a molecular weight of 395.88 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 2839117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).