2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one

C19H11Br3ClN5OS — CID 2863959

IUPAC2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1/N=N/c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C19H11Br3ClN5OS/c1-9-16(25-26-17-13(21)6-11(20)7-14(17)22)18(29)28(27-9)19-24-15(8-30-19)10-2-4-12(23)5-3-10/h2-8,27H,1H3/b26-25+
InChIKeyMTDAKGREWXSXLA-OCEACIFDSA-N
MW632.56 g/mol
LogP7.95
Rot. Bonds4

About 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one (PubChem CID 2863959) has the molecular formula C19H11Br3ClN5OS and a molecular weight of 632.56 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one
PubChem CID2863959
Molecular FormulaC19H11Br3ClN5OS
Molecular Weight632.56 g/mol
Exact Mass628.79
IUPAC Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1/N=N/c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C19H11Br3ClN5OS/c1-9-16(25-26-17-13(21)6-11(20)7-14(17)22)18(29)28(27-9)19-24-15(8-30-19)10-2-4-12(23)5-3-10/h2-8,27H,1H3/b26-25+
InChIKeyMTDAKGREWXSXLA-OCEACIFDSA-N
XLogP7.95
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.56
LogP ≤ 57.95
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 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one?
The IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one (CID 2863959) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1/N=N/c1c(Br)cc(Br)cc1Br.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one?
The InChIKey is MTDAKGREWXSXLA-OCEACIFDSA-N. The full InChI is InChI=1S/C19H11Br3ClN5OS/c1-9-16(25-26-17-13(21)6-11(20)7-14(17)22)18(29)28(27-9)19-24-15(8-30-19)10-2-4-12(23)5-3-10/h2-8,27H,1H3/b26-25+.
What are the key properties of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one?
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one has a molecular weight of 632.56 g/mol, XLogP of 7.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 2863959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).