4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]aniline

C17H17N3S — CID 79129305

IUPAC4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]aniline
SMILESCc1ccc(N)cc1SCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H17N3S/c1-13-7-8-15(18)9-17(13)21-12-14-10-19-20(11-14)16-5-3-2-4-6-16/h2-11H,12,18H2,1H3
InChIKeyYNGGWGXPXWSRRT-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.06
Rot. Bonds4

About 4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]aniline

4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]aniline (PubChem CID 79129305) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]aniline
PubChem CID79129305
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]aniline
SMILESCc1ccc(N)cc1SCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H17N3S/c1-13-7-8-15(18)9-17(13)21-12-14-10-19-20(11-14)16-5-3-2-4-6-16/h2-11H,12,18H2,1H3
InChIKeyYNGGWGXPXWSRRT-UHFFFAOYSA-N
XLogP4.06
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[(1-phenylpyrazol-3-yl)methylsulfanyl]aniline
CID 79130430
3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79141939
2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol
CID 113244502
3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline
CID 104798043
3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-amine
CID 66217830
4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79141423
2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid
CID 64915312
2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid
CID 79140772
3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid
CID 66136010
1-phenyl-4-propylpyrazole
CID 12902534
2,2-diphenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 16606743
6-methyl-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 112806512

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]aniline?
The IUPAC name of 4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]aniline (CID 79129305) is 4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]aniline is Cc1ccc(N)cc1SCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]aniline?
The InChIKey is YNGGWGXPXWSRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-13-7-8-15(18)9-17(13)21-12-14-10-19-20(11-14)16-5-3-2-4-6-16/h2-11H,12,18H2,1H3.
What are the key properties of 4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]aniline?
4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]aniline has a molecular weight of 295.41 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79129305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).