1-(1,3-benzothiazol-2-yl)-3-[[2,4-dimethyl-6-(4-methylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile

C24H19N9S — CID 71173250

IUPAC1-(1,3-benzothiazol-2-yl)-3-[[2,4-dimethyl-6-(4-methylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile
SMILESCc1ccc(Nc2nc(C)nc(C)c2/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)cc1
InChIInChI=1S/C24H19N9S/c1-14-8-10-18(11-9-14)28-23-21(15(2)26-16(3)27-23)30-31-22-17(12-25)13-33(32-22)24-29-19-6-4-5-7-20(19)34-24/h4-11,13H,1-3H3,(H,26,27,28)/b31-30+
InChIKeyMLNPKYXNBUMVPG-NVQSTNCTSA-N
MW465.55 g/mol
LogP6.23
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-3-[[2,4-dimethyl-6-(4-methylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile

1-(1,3-benzothiazol-2-yl)-3-[[2,4-dimethyl-6-(4-methylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile (PubChem CID 71173250) has the molecular formula C24H19N9S and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[[2,4-dimethyl-6-(4-methylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[[2,4-dimethyl-6-(4-methylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile
PubChem CID71173250
Molecular FormulaC24H19N9S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[[2,4-dimethyl-6-(4-methylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile
SMILESCc1ccc(Nc2nc(C)nc(C)c2/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)cc1
InChIInChI=1S/C24H19N9S/c1-14-8-10-18(11-9-14)28-23-21(15(2)26-16(3)27-23)30-31-22-17(12-25)13-33(32-22)24-29-19-6-4-5-7-20(19)34-24/h4-11,13H,1-3H3,(H,26,27,28)/b31-30+
InChIKeyMLNPKYXNBUMVPG-NVQSTNCTSA-N
XLogP6.23
TPSA117.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzothiazol-2-yl)-3-[[2,4-dimethyl-6-(4-methylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[[2,4-dimethyl-6-(4-methylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[[2,4-dimethyl-6-(4-methylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile (CID 71173250) is 1-(1,3-benzothiazol-2-yl)-3-[[2,4-dimethyl-6-(4-methylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[[2,4-dimethyl-6-(4-methylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[[2,4-dimethyl-6-(4-methylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile is Cc1ccc(Nc2nc(C)nc(C)c2/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)cc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[[2,4-dimethyl-6-(4-methylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile?
The InChIKey is MLNPKYXNBUMVPG-NVQSTNCTSA-N. The full InChI is InChI=1S/C24H19N9S/c1-14-8-10-18(11-9-14)28-23-21(15(2)26-16(3)27-23)30-31-22-17(12-25)13-33(32-22)24-29-19-6-4-5-7-20(19)34-24/h4-11,13H,1-3H3,(H,26,27,28)/b31-30+.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[[2,4-dimethyl-6-(4-methylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile?
1-(1,3-benzothiazol-2-yl)-3-[[2,4-dimethyl-6-(4-methylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile has a molecular weight of 465.55 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[[2,4-dimethyl-6-(4-methylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 71173250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).