(E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile

C24H20N6OS — CID 171984066

IUPAC(E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile
SMILESCc1nc(/C(C#N)=C/c2ccccc2)sc1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C24H20N6OS/c1-16-22(32-23(26-16)19(15-25)14-18-10-6-4-7-11-18)28-27-21-17(2)29(3)30(24(21)31)20-12-8-5-9-13-20/h4-14H,1-3H3/b19-14+,28-27+
InChIKeyXQCYOEUSPJKWKA-VKHNMPLOSA-N
MW440.53 g/mol
LogP5.73
Rot. Bonds5

About (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile

(E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile (PubChem CID 171984066) has the molecular formula C24H20N6OS and a molecular weight of 440.53 g/mol. Its IUPAC name is (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile
PubChem CID171984066
Molecular FormulaC24H20N6OS
Molecular Weight440.53 g/mol
Exact Mass440.14
IUPAC Name(E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile
SMILESCc1nc(/C(C#N)=C/c2ccccc2)sc1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C24H20N6OS/c1-16-22(32-23(26-16)19(15-25)14-18-10-6-4-7-11-18)28-27-21-17(2)29(3)30(24(21)31)20-12-8-5-9-13-20/h4-14H,1-3H3/b19-14+,28-27+
InChIKeyXQCYOEUSPJKWKA-VKHNMPLOSA-N
XLogP5.73
TPSA88.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 25266506
N'-[(E)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-piperidin-1-ylethenyl]-N,N-dimethylmethanimidamide
CID 70677174
4-(diethylaminodiazenyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 785550
(E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 39373785
4-[(3-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1098360
4-[[3-amino-2-(benzenesulfonyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 136912342
2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-diphenylguanidine
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1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
4-[(8-hydroxyquinolin-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 137274143
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
CID 690763
(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one
CID 10462031

Frequently Asked Questions

What is the IUPAC name of (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile?
The IUPAC name of (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile (CID 171984066) is (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile?
The canonical SMILES for (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile is Cc1nc(/C(C#N)=C/c2ccccc2)sc1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile?
The InChIKey is XQCYOEUSPJKWKA-VKHNMPLOSA-N. The full InChI is InChI=1S/C24H20N6OS/c1-16-22(32-23(26-16)19(15-25)14-18-10-6-4-7-11-18)28-27-21-17(2)29(3)30(24(21)31)20-12-8-5-9-13-20/h4-14H,1-3H3/b19-14+,28-27+.
What are the key properties of (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile?
(E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile has a molecular weight of 440.53 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile is sourced from PubChem (CID 171984066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).