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

C21H19N7O3S — CID 4038812

IUPAC4-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-2-[5-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)c(=O)c1/N=N/c1ccc(N(C)C)cc1
InChIInChI=1S/C21H19N7O3S/c1-13-19(24-23-15-7-9-16(10-8-15)26(2)3)20(29)27(25-13)21-22-12-18(32-21)14-5-4-6-17(11-14)28(30)31/h4-12,25H,1-3H3/b24-23+
InChIKeyUTTHNLHORQGFOV-WCWDXBQESA-N
MW449.50 g/mol
LogP4.99
Rot. Bonds6

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

4-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-2-[5-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one (PubChem CID 4038812) has the molecular formula C21H19N7O3S and a molecular weight of 449.50 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-2-[5-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-2-[5-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
PubChem CID4038812
Molecular FormulaC21H19N7O3S
Molecular Weight449.50 g/mol
Exact Mass449.13
IUPAC Name4-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-2-[5-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)c(=O)c1/N=N/c1ccc(N(C)C)cc1
InChIInChI=1S/C21H19N7O3S/c1-13-19(24-23-15-7-9-16(10-8-15)26(2)3)20(29)27(25-13)21-22-12-18(32-21)14-5-4-6-17(11-14)28(30)31/h4-12,25H,1-3H3/b24-23+
InChIKeyUTTHNLHORQGFOV-WCWDXBQESA-N
XLogP4.99
TPSA121.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 4-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-2-[5-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-2-[5-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one (CID 4038812) is 4-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-2-[5-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-2-[5-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-2-[5-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one is Cc1[nH]n(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)c(=O)c1/N=N/c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-2-[5-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The InChIKey is UTTHNLHORQGFOV-WCWDXBQESA-N. The full InChI is InChI=1S/C21H19N7O3S/c1-13-19(24-23-15-7-9-16(10-8-15)26(2)3)20(29)27(25-13)21-22-12-18(32-21)14-5-4-6-17(11-14)28(30)31/h4-12,25H,1-3H3/b24-23+.
What are the key properties of 4-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-2-[5-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
4-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-2-[5-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one has a molecular weight of 449.50 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-2-[5-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 4038812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).