3-methyl-N,1-diphenylpyrazole-4-carbothioamide

C17H15N3S — CID 2325502

IUPAC3-methyl-N,1-diphenylpyrazole-4-carbothioamide
SMILESCc1nn(-c2ccccc2)cc1C(=S)Nc1ccccc1
InChIInChI=1S/C17H15N3S/c1-13-16(17(21)18-14-8-4-2-5-9-14)12-20(19-13)15-10-6-3-7-11-15/h2-12H,1H3,(H,18,21)
InChIKeyUBYPTYAEDLWULZ-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.97
Rot. Bonds3

About 3-methyl-N,1-diphenylpyrazole-4-carbothioamide

3-methyl-N,1-diphenylpyrazole-4-carbothioamide (PubChem CID 2325502) has the molecular formula C17H15N3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-methyl-N,1-diphenylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name3-methyl-N,1-diphenylpyrazole-4-carbothioamide
PubChem CID2325502
Molecular FormulaC17H15N3S
Molecular Weight293.39 g/mol
Exact Mass293.10
IUPAC Name3-methyl-N,1-diphenylpyrazole-4-carbothioamide
SMILESCc1nn(-c2ccccc2)cc1C(=S)Nc1ccccc1
InChIInChI=1S/C17H15N3S/c1-13-16(17(21)18-14-8-4-2-5-9-14)12-20(19-13)15-10-6-3-7-11-15/h2-12H,1H3,(H,18,21)
InChIKeyUBYPTYAEDLWULZ-UHFFFAOYSA-N
XLogP3.97
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-Pyrazol-1-yl)aniline
CID 594274
1-Phenyl-3-propyl-pyrazole
CID 57320331
methyl((1-phenyl-1H-pyrazol-4-yl)methyl)amine
CID 7131170
3-methyl-1-phenyl-1H-pyrazole
CID 70783
1-((3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl)-4-phenylpiperazine
CID 44412182
1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6878515
5-methyl-N,1-diphenyl-1H-pyrazole-4-carbothioamide
CID 867739
1,3-Diphenyl-1H-pyrazole-4-carbaldehyde oxime
CID 5341356
2-(1-phenyl-1H-pyrazol-4-yl)ethan-1-amine
CID 6484139
3-(1H-pyrazol-1-yl)aniline
CID 21669713
4-(3-methyl-1H-pyrazol-1-yl)aniline
CID 350327
N-methyl-2-(3-phenyl-1H-pyrazol-1-yl)aniline
CID 869424

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N,1-diphenylpyrazole-4-carbothioamide?
The IUPAC name of 3-methyl-N,1-diphenylpyrazole-4-carbothioamide (CID 2325502) is 3-methyl-N,1-diphenylpyrazole-4-carbothioamide.
What is the SMILES notation for 3-methyl-N,1-diphenylpyrazole-4-carbothioamide?
The canonical SMILES for 3-methyl-N,1-diphenylpyrazole-4-carbothioamide is Cc1nn(-c2ccccc2)cc1C(=S)Nc1ccccc1.
What is the InChIKey of 3-methyl-N,1-diphenylpyrazole-4-carbothioamide?
The InChIKey is UBYPTYAEDLWULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S/c1-13-16(17(21)18-14-8-4-2-5-9-14)12-20(19-13)15-10-6-3-7-11-15/h2-12H,1H3,(H,18,21).
What are the key properties of 3-methyl-N,1-diphenylpyrazole-4-carbothioamide?
3-methyl-N,1-diphenylpyrazole-4-carbothioamide has a molecular weight of 293.39 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N,1-diphenylpyrazole-4-carbothioamide is sourced from PubChem (CID 2325502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).