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

C19H13ClN6O3S — CID 3527097

IUPAC2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H13ClN6O3S/c1-11-17(23-22-14-4-2-3-5-16(14)26(28)29)18(27)25(24-11)19-21-15(10-30-19)12-6-8-13(20)9-7-12/h2-10,24H,1H3/b23-22+
InChIKeyJXZAXCWNRHVFGA-GHVJWSGMSA-N
MW440.87 g/mol
LogP5.57
Rot. Bonds5

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

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one (PubChem CID 3527097) has the molecular formula C19H13ClN6O3S and a molecular weight of 440.87 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one
PubChem CID3527097
Molecular FormulaC19H13ClN6O3S
Molecular Weight440.87 g/mol
Exact Mass440.05
IUPAC Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H13ClN6O3S/c1-11-17(23-22-14-4-2-3-5-16(14)26(28)29)18(27)25(24-11)19-21-15(10-30-19)12-6-8-13(20)9-7-12/h2-10,24H,1H3/b23-22+
InChIKeyJXZAXCWNRHVFGA-GHVJWSGMSA-N
XLogP5.57
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.87
LogP ≤ 55.57
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenyl)diazenyl]-1H-pyrazol-3-one?
The IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one (CID 3527097) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1/N=N/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one?
The InChIKey is JXZAXCWNRHVFGA-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H13ClN6O3S/c1-11-17(23-22-14-4-2-3-5-16(14)26(28)29)18(27)25(24-11)19-21-15(10-30-19)12-6-8-13(20)9-7-12/h2-10,24H,1H3/b23-22+.
What are the key properties of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one?
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-nitrophenyl)diazenyl]-1H-pyrazol-3-one has a molecular weight of 440.87 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-nitrophenyl)diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 3527097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).