trans-(1R,2S)-2-ethylsulfanyl-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]cyclobutan-1-ol

C17H23N3OS — CID 97022387

IUPACtrans-(1R,2S)-2-ethylsulfanyl-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]cyclobutan-1-ol
SMILESCCS[C@H]1CC[C@@]1(O)CNCc1ccccc1-n1cccn1
InChIInChI=1S/C17H23N3OS/c1-2-22-16-8-9-17(16,21)13-18-12-14-6-3-4-7-15(14)20-11-5-10-19-20/h3-7,10-11,16,18,21H,2,8-9,12-13H2,1H3/t16-,17+/m0/s1
InChIKeyAQUUFLWULKESEL-DLBZAZTESA-N
MW317.46 g/mol
LogP2.61
Rot. Bonds7

About trans-(1R,2S)-2-ethylsulfanyl-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]cyclobutan-1-ol

trans-(1R,2S)-2-ethylsulfanyl-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]cyclobutan-1-ol (PubChem CID 97022387) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is trans-(1R,2S)-2-ethylsulfanyl-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2S)-2-ethylsulfanyl-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]cyclobutan-1-ol
PubChem CID97022387
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Nametrans-(1R,2S)-2-ethylsulfanyl-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]cyclobutan-1-ol
SMILESCCS[C@H]1CC[C@@]1(O)CNCc1ccccc1-n1cccn1
InChIInChI=1S/C17H23N3OS/c1-2-22-16-8-9-17(16,21)13-18-12-14-6-3-4-7-15(14)20-11-5-10-19-20/h3-7,10-11,16,18,21H,2,8-9,12-13H2,1H3/t16-,17+/m0/s1
InChIKeyAQUUFLWULKESEL-DLBZAZTESA-N
XLogP2.61
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-ethylsulfanyl-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]cyclobutan-1-ol?
The IUPAC name of trans-(1R,2S)-2-ethylsulfanyl-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]cyclobutan-1-ol (CID 97022387) is trans-(1R,2S)-2-ethylsulfanyl-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]cyclobutan-1-ol.
What is the SMILES notation for trans-(1R,2S)-2-ethylsulfanyl-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]cyclobutan-1-ol?
The canonical SMILES for trans-(1R,2S)-2-ethylsulfanyl-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]cyclobutan-1-ol is CCS[C@H]1CC[C@@]1(O)CNCc1ccccc1-n1cccn1.
What is the InChIKey of trans-(1R,2S)-2-ethylsulfanyl-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]cyclobutan-1-ol?
The InChIKey is AQUUFLWULKESEL-DLBZAZTESA-N. The full InChI is InChI=1S/C17H23N3OS/c1-2-22-16-8-9-17(16,21)13-18-12-14-6-3-4-7-15(14)20-11-5-10-19-20/h3-7,10-11,16,18,21H,2,8-9,12-13H2,1H3/t16-,17+/m0/s1.
What are the key properties of trans-(1R,2S)-2-ethylsulfanyl-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]cyclobutan-1-ol?
trans-(1R,2S)-2-ethylsulfanyl-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]cyclobutan-1-ol has a molecular weight of 317.46 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-ethylsulfanyl-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 97022387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).