3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propan-1-amine

C12H21N3S — CID 66217324

IUPAC3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propan-1-amine
SMILESNCCCSCc1ccn(C2CCCC2)n1
InChIInChI=1S/C12H21N3S/c13-7-3-9-16-10-11-6-8-15(14-11)12-4-1-2-5-12/h6,8,12H,1-5,7,9-10,13H2
InChIKeyXOCGCWDZHILFDU-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.58
Rot. Bonds6

About 3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propan-1-amine

3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propan-1-amine (PubChem CID 66217324) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propan-1-amine
PubChem CID66217324
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propan-1-amine
SMILESNCCCSCc1ccn(C2CCCC2)n1
InChIInChI=1S/C12H21N3S/c13-7-3-9-16-10-11-6-8-15(14-11)12-4-1-2-5-12/h6,8,12H,1-5,7,9-10,13H2
InChIKeyXOCGCWDZHILFDU-UHFFFAOYSA-N
XLogP2.58
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-1-amine
CID 66218804
1-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-2-amine
CID 66217471
1-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butan-2-amine
CID 66227990
3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propane-1,2-diol
CID 79682458
4-(1-cyclopentylpyrazol-3-yl)-3-methylbutan-1-amine
CID 81013541
3-(azetidin-3-ylmethylsulfanylmethyl)-1-cyclohexylpyrazole
CID 66290739
[5-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102629971
N'-[(1-cyclohexylpyrazol-3-yl)methyl]-N'-ethylpropane-1,3-diamine
CID 64800217
3-(1-cyclopentylpyrazol-3-yl)-2-fluoropropan-1-amine
CID 112562613
4-chloro-2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline
CID 79528565
N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 114187719
1-cyclohexyl-3-ethylpyrazole
CID 66014335

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propan-1-amine?
The IUPAC name of 3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propan-1-amine (CID 66217324) is 3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propan-1-amine?
The canonical SMILES for 3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propan-1-amine is NCCCSCc1ccn(C2CCCC2)n1.
What is the InChIKey of 3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propan-1-amine?
The InChIKey is XOCGCWDZHILFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c13-7-3-9-16-10-11-6-8-15(14-11)12-4-1-2-5-12/h6,8,12H,1-5,7,9-10,13H2.
What are the key properties of 3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propan-1-amine?
3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propan-1-amine has a molecular weight of 239.39 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propan-1-amine is sourced from PubChem (CID 66217324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).