4-[2-amino-5-[(2-chlorophenyl)diazenyl]-1,3-thiazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C20H17ClN6OS — CID 163183697

IUPAC4-[2-amino-5-[(2-chlorophenyl)diazenyl]-1,3-thiazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(-c2nc(N)sc2/N=N/c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H17ClN6OS/c1-12-16(19(28)27(26(12)2)13-8-4-3-5-9-13)17-18(29-20(22)23-17)25-24-15-11-7-6-10-14(15)21/h3-11H,1-2H3,(H2,22,23)/b25-24+
InChIKeyDWJCOMJDCNKWFK-OCOZRVBESA-N
MW424.92 g/mol
LogP5.26
Rot. Bonds4

About 4-[2-amino-5-[(2-chlorophenyl)diazenyl]-1,3-thiazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[2-amino-5-[(2-chlorophenyl)diazenyl]-1,3-thiazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 163183697) has the molecular formula C20H17ClN6OS and a molecular weight of 424.92 g/mol. Its IUPAC name is 4-[2-amino-5-[(2-chlorophenyl)diazenyl]-1,3-thiazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[2-amino-5-[(2-chlorophenyl)diazenyl]-1,3-thiazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID163183697
Molecular FormulaC20H17ClN6OS
Molecular Weight424.92 g/mol
Exact Mass424.09
IUPAC Name4-[2-amino-5-[(2-chlorophenyl)diazenyl]-1,3-thiazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(-c2nc(N)sc2/N=N/c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H17ClN6OS/c1-12-16(19(28)27(26(12)2)13-8-4-3-5-9-13)17-18(29-20(22)23-17)25-24-15-11-7-6-10-14(15)21/h3-11H,1-2H3,(H2,22,23)/b25-24+
InChIKeyDWJCOMJDCNKWFK-OCOZRVBESA-N
XLogP5.26
TPSA90.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.92
LogP ≤ 55.26
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-[2-amino-5-[(2-chlorophenyl)diazenyl]-1,3-thiazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[2-amino-5-[(2-chlorophenyl)diazenyl]-1,3-thiazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 163183697) is 4-[2-amino-5-[(2-chlorophenyl)diazenyl]-1,3-thiazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[2-amino-5-[(2-chlorophenyl)diazenyl]-1,3-thiazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[2-amino-5-[(2-chlorophenyl)diazenyl]-1,3-thiazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(-c2nc(N)sc2/N=N/c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[2-amino-5-[(2-chlorophenyl)diazenyl]-1,3-thiazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is DWJCOMJDCNKWFK-OCOZRVBESA-N. The full InChI is InChI=1S/C20H17ClN6OS/c1-12-16(19(28)27(26(12)2)13-8-4-3-5-9-13)17-18(29-20(22)23-17)25-24-15-11-7-6-10-14(15)21/h3-11H,1-2H3,(H2,22,23)/b25-24+.
What are the key properties of 4-[2-amino-5-[(2-chlorophenyl)diazenyl]-1,3-thiazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[2-amino-5-[(2-chlorophenyl)diazenyl]-1,3-thiazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 424.92 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[(2-chlorophenyl)diazenyl]-1,3-thiazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 163183697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).