3-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol

C14H27N3OS — CID 106310130

IUPAC3-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol
SMILESCCC(CC)n1ccc(CNCCSCCCO)n1
InChIInChI=1S/C14H27N3OS/c1-3-14(4-2)17-8-6-13(16-17)12-15-7-11-19-10-5-9-18/h6,8,14-15,18H,3-5,7,9-12H2,1-2H3
InChIKeyBPBDSBRCHXFZSJ-UHFFFAOYSA-N
MW285.46 g/mol
LogP2.45
Rot. Bonds11

About 3-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol

3-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol (PubChem CID 106310130) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 3-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol
PubChem CID106310130
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name3-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol
SMILESCCC(CC)n1ccc(CNCCSCCCO)n1
InChIInChI=1S/C14H27N3OS/c1-3-14(4-2)17-8-6-13(16-17)12-15-7-11-19-10-5-9-18/h6,8,14-15,18H,3-5,7,9-12H2,1-2H3
InChIKeyBPBDSBRCHXFZSJ-UHFFFAOYSA-N
XLogP2.45
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(1-methylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649017
3-(1-pentan-3-ylpyrazol-3-yl)propan-1-ol
CID 64778701
2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]ethanol
CID 64783656
5-[(1-pentan-3-ylpyrazol-3-yl)methylamino]pentanamide
CID 106236870
3,3-dimethyl-4-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butan-1-ol
CID 106146536
1-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propan-2-ol
CID 64801613
N-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethyl]methanesulfonamide
CID 64801421
N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 64800508
2-(4-fluorophenyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 64800428
N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine
CID 122168967
2-(4-methylpyrazol-1-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 103825944
3-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]pentan-2-amine
CID 64801245

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol (CID 106310130) is 3-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol is CCC(CC)n1ccc(CNCCSCCCO)n1.
What is the InChIKey of 3-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol?
The InChIKey is BPBDSBRCHXFZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-3-14(4-2)17-8-6-13(16-17)12-15-7-11-19-10-5-9-18/h6,8,14-15,18H,3-5,7,9-12H2,1-2H3.
What are the key properties of 3-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol?
3-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol has a molecular weight of 285.46 g/mol, XLogP of 2.45, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106310130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).