3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline

C16H21N3S — CID 79133685

IUPAC3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline
SMILESNc1cccc(SCc2ccn(C3CCCCC3)n2)c1
InChIInChI=1S/C16H21N3S/c17-13-5-4-8-16(11-13)20-12-14-9-10-19(18-14)15-6-2-1-3-7-15/h4-5,8-11,15H,1-3,6-7,12,17H2
InChIKeyWEZGYFJIJDDJJP-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.26
Rot. Bonds4

About 3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline

3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline (PubChem CID 79133685) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline
PubChem CID79133685
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline
SMILESNc1cccc(SCc2ccn(C3CCCCC3)n2)c1
InChIInChI=1S/C16H21N3S/c17-13-5-4-8-16(11-13)20-12-14-9-10-19(18-14)15-6-2-1-3-7-15/h4-5,8-11,15H,1-3,6-7,12,17H2
InChIKeyWEZGYFJIJDDJJP-UHFFFAOYSA-N
XLogP4.26
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.26
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-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]methanol
CID 66347197
2-chloro-4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline
CID 79149861
6-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]pyridin-3-amine
CID 64784546
2-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]-5-methylaniline
CID 64785127
3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline
CID 79133399
4-chloro-2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline
CID 79528565
2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenol
CID 64779027
4-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79131684
1-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-2-amine
CID 66217471
1-[4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone
CID 64776982
3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-1-amine
CID 66218804
[5-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102629971

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline (CID 79133685) is 3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline is Nc1cccc(SCc2ccn(C3CCCCC3)n2)c1.
What is the InChIKey of 3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline?
The InChIKey is WEZGYFJIJDDJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c17-13-5-4-8-16(11-13)20-12-14-9-10-19(18-14)15-6-2-1-3-7-15/h4-5,8-11,15H,1-3,6-7,12,17H2.
What are the key properties of 3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline?
3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline has a molecular weight of 287.43 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79133685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).