4-(4-methylphenyl)-5-phenylpyrazole-1-carbothioamide

C17H15N3S — CID 102295019

IUPAC4-(4-methylphenyl)-5-phenylpyrazole-1-carbothioamide
SMILESCc1ccc(-c2cnn(C(N)=S)c2-c2ccccc2)cc1
InChIInChI=1S/C17H15N3S/c1-12-7-9-13(10-8-12)15-11-19-20(17(18)21)16(15)14-5-3-2-4-6-14/h2-11H,1H3,(H2,18,21)
InChIKeyWPQYQUCLJVWCAW-UHFFFAOYSA-N
MW293.40 g/mol
LogP3.62
Rot. Bonds2

About 4-(4-methylphenyl)-5-phenylpyrazole-1-carbothioamide

4-(4-methylphenyl)-5-phenylpyrazole-1-carbothioamide (PubChem CID 102295019) has the molecular formula C17H15N3S and a molecular weight of 293.40 g/mol. Its IUPAC name is 4-(4-methylphenyl)-5-phenylpyrazole-1-carbothioamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-5-phenylpyrazole-1-carbothioamide
PubChem CID102295019
Molecular FormulaC17H15N3S
Molecular Weight293.40 g/mol
Exact Mass293.10
IUPAC Name4-(4-methylphenyl)-5-phenylpyrazole-1-carbothioamide
SMILESCc1ccc(-c2cnn(C(N)=S)c2-c2ccccc2)cc1
InChIInChI=1S/C17H15N3S/c1-12-7-9-13(10-8-12)15-11-19-20(17(18)21)16(15)14-5-3-2-4-6-14/h2-11H,1H3,(H2,18,21)
InChIKeyWPQYQUCLJVWCAW-UHFFFAOYSA-N
XLogP3.62
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-5-phenylpyrazole-1-carbothioamide?
The IUPAC name of 4-(4-methylphenyl)-5-phenylpyrazole-1-carbothioamide (CID 102295019) is 4-(4-methylphenyl)-5-phenylpyrazole-1-carbothioamide.
What is the SMILES notation for 4-(4-methylphenyl)-5-phenylpyrazole-1-carbothioamide?
The canonical SMILES for 4-(4-methylphenyl)-5-phenylpyrazole-1-carbothioamide is Cc1ccc(-c2cnn(C(N)=S)c2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-5-phenylpyrazole-1-carbothioamide?
The InChIKey is WPQYQUCLJVWCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S/c1-12-7-9-13(10-8-12)15-11-19-20(17(18)21)16(15)14-5-3-2-4-6-14/h2-11H,1H3,(H2,18,21).
What are the key properties of 4-(4-methylphenyl)-5-phenylpyrazole-1-carbothioamide?
4-(4-methylphenyl)-5-phenylpyrazole-1-carbothioamide has a molecular weight of 293.40 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-5-phenylpyrazole-1-carbothioamide is sourced from PubChem (CID 102295019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).