3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline

C13H17N3S — CID 79133399

IUPAC3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline
SMILESCC(C)n1ccc(CSc2cccc(N)c2)n1
InChIInChI=1S/C13H17N3S/c1-10(2)16-7-6-12(15-16)9-17-13-5-3-4-11(14)8-13/h3-8,10H,9,14H2,1-2H3
InChIKeyZRKYRBOKBVNYPM-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.34
Rot. Bonds4

About 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline

3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline (PubChem CID 79133399) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline
PubChem CID79133399
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline
SMILESCC(C)n1ccc(CSc2cccc(N)c2)n1
InChIInChI=1S/C13H17N3S/c1-10(2)16-7-6-12(15-16)9-17-13-5-3-4-11(14)8-13/h3-8,10H,9,14H2,1-2H3
InChIKeyZRKYRBOKBVNYPM-UHFFFAOYSA-N
XLogP3.34
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.34
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

3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline
CID 64772644
1-[3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanamine
CID 64777752
3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline
CID 79133685
3-N-methyl-3-N-[(1-propan-2-ylpyrazol-3-yl)methyl]benzene-1,3-diamine
CID 64771662
1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine
CID 66160983
3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline
CID 79133240
1-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]propan-2-amine
CID 66219953
4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridin-3-amine
CID 64771834
3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline
CID 79134153
3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79134396
2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid
CID 64771244
3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline
CID 79133511

Frequently Asked Questions

What is the IUPAC name of 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline (CID 79133399) is 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline is CC(C)n1ccc(CSc2cccc(N)c2)n1.
What is the InChIKey of 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline?
The InChIKey is ZRKYRBOKBVNYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10(2)16-7-6-12(15-16)9-17-13-5-3-4-11(14)8-13/h3-8,10H,9,14H2,1-2H3.
What are the key properties of 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline?
3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline has a molecular weight of 247.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79133399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).