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

C13H23N3S — CID 66218804

IUPAC3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-1-amine
SMILESNCCCSCc1ccn(C2CCCCC2)n1
InChIInChI=1S/C13H23N3S/c14-8-4-10-17-11-12-7-9-16(15-12)13-5-2-1-3-6-13/h7,9,13H,1-6,8,10-11,14H2
InChIKeyCWLFTUKRJNAFIA-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.97
Rot. Bonds6

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

3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-1-amine (PubChem CID 66218804) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-1-amine
PubChem CID66218804
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-1-amine
SMILESNCCCSCc1ccn(C2CCCCC2)n1
InChIInChI=1S/C13H23N3S/c14-8-4-10-17-11-12-7-9-16(15-12)13-5-2-1-3-6-13/h7,9,13H,1-6,8,10-11,14H2
InChIKeyCWLFTUKRJNAFIA-UHFFFAOYSA-N
XLogP2.97
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.97
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-cyclopentylpyrazol-3-yl)methylsulfanyl]propan-1-amine
CID 66217324
1-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-2-amine
CID 66217471
3-(azetidin-3-ylmethylsulfanylmethyl)-1-cyclohexylpyrazole
CID 66290739
1-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butan-2-amine
CID 66227990
3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propane-1,2-diol
CID 79682458
N'-[(1-cyclohexylpyrazol-3-yl)methyl]-N'-ethylpropane-1,3-diamine
CID 64800217
4-(1-cyclopentylpyrazol-3-yl)-3-methylbutan-1-amine
CID 81013541
1-cyclohexyl-3-ethylpyrazole
CID 66014335
[5-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102629971
3-(1-cyclohexylpyrazol-3-yl)propan-1-ol
CID 64778700
N'-cyclohexyl-N'-[(1-cyclopentylpyrazol-3-yl)methyl]ethane-1,2-diamine
CID 64779957
3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline
CID 79133685

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-1-amine?
The IUPAC name of 3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-1-amine (CID 66218804) is 3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-1-amine?
The canonical SMILES for 3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-1-amine is NCCCSCc1ccn(C2CCCCC2)n1.
What is the InChIKey of 3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-1-amine?
The InChIKey is CWLFTUKRJNAFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c14-8-4-10-17-11-12-7-9-16(15-12)13-5-2-1-3-6-13/h7,9,13H,1-6,8,10-11,14H2.
What are the key properties of 3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-1-amine?
3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-1-amine has a molecular weight of 253.41 g/mol, XLogP of 2.97, 6 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]propan-1-amine is sourced from PubChem (CID 66218804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).