5-methyl-2-phenyl-4-(quinolin-8-yldiazenyl)-1H-pyrazole-3-thione

C19H15N5S — CID 137240453

IUPAC5-methyl-2-phenyl-4-(quinolin-8-yldiazenyl)-1H-pyrazole-3-thione
SMILESCc1[nH]n(-c2ccccc2)c(=S)c1/N=N/c1cccc2cccnc12
InChIInChI=1S/C19H15N5S/c1-13-17(19(25)24(23-13)15-9-3-2-4-10-15)22-21-16-11-5-7-14-8-6-12-20-18(14)16/h2-12,23H,1H3/b22-21+
InChIKeyGRRSQJFSGAULEL-QURGRASLSA-N
MW345.43 g/mol
LogP5.81
Rot. Bonds3

About 5-methyl-2-phenyl-4-(quinolin-8-yldiazenyl)-1H-pyrazole-3-thione

5-methyl-2-phenyl-4-(quinolin-8-yldiazenyl)-1H-pyrazole-3-thione (PubChem CID 137240453) has the molecular formula C19H15N5S and a molecular weight of 345.43 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4-(quinolin-8-yldiazenyl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name5-methyl-2-phenyl-4-(quinolin-8-yldiazenyl)-1H-pyrazole-3-thione
PubChem CID137240453
Molecular FormulaC19H15N5S
Molecular Weight345.43 g/mol
Exact Mass345.10
IUPAC Name5-methyl-2-phenyl-4-(quinolin-8-yldiazenyl)-1H-pyrazole-3-thione
SMILESCc1[nH]n(-c2ccccc2)c(=S)c1/N=N/c1cccc2cccnc12
InChIInChI=1S/C19H15N5S/c1-13-17(19(25)24(23-13)15-9-3-2-4-10-15)22-21-16-11-5-7-14-8-6-12-20-18(14)16/h2-12,23H,1H3/b22-21+
InChIKeyGRRSQJFSGAULEL-QURGRASLSA-N
XLogP5.81
TPSA58.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.43
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-4-(quinolin-8-yldiazenyl)-1H-pyrazole-3-thione?
The IUPAC name of 5-methyl-2-phenyl-4-(quinolin-8-yldiazenyl)-1H-pyrazole-3-thione (CID 137240453) is 5-methyl-2-phenyl-4-(quinolin-8-yldiazenyl)-1H-pyrazole-3-thione.
What is the SMILES notation for 5-methyl-2-phenyl-4-(quinolin-8-yldiazenyl)-1H-pyrazole-3-thione?
The canonical SMILES for 5-methyl-2-phenyl-4-(quinolin-8-yldiazenyl)-1H-pyrazole-3-thione is Cc1[nH]n(-c2ccccc2)c(=S)c1/N=N/c1cccc2cccnc12.
What is the InChIKey of 5-methyl-2-phenyl-4-(quinolin-8-yldiazenyl)-1H-pyrazole-3-thione?
The InChIKey is GRRSQJFSGAULEL-QURGRASLSA-N. The full InChI is InChI=1S/C19H15N5S/c1-13-17(19(25)24(23-13)15-9-3-2-4-10-15)22-21-16-11-5-7-14-8-6-12-20-18(14)16/h2-12,23H,1H3/b22-21+.
What are the key properties of 5-methyl-2-phenyl-4-(quinolin-8-yldiazenyl)-1H-pyrazole-3-thione?
5-methyl-2-phenyl-4-(quinolin-8-yldiazenyl)-1H-pyrazole-3-thione has a molecular weight of 345.43 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4-(quinolin-8-yldiazenyl)-1H-pyrazole-3-thione is sourced from PubChem (CID 137240453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).