1-methyl-4-[(3S)-3-phenylmethoxybutoxy]pyrazole

C15H20N2O2 — CID 100730887

IUPAC1-methyl-4-[(3S)-3-phenylmethoxybutoxy]pyrazole
SMILESC[C@@H](CCOc1cnn(C)c1)OCc1ccccc1
InChIInChI=1S/C15H20N2O2/c1-13(19-12-14-6-4-3-5-7-14)8-9-18-15-10-16-17(2)11-15/h3-7,10-11,13H,8-9,12H2,1-2H3/t13-/m0/s1
InChIKeyWJUVTYYXDWIMIM-ZDUSSCGKSA-N
MW260.34 g/mol
LogP2.79
Rot. Bonds7

About 1-methyl-4-[(3S)-3-phenylmethoxybutoxy]pyrazole

1-methyl-4-[(3S)-3-phenylmethoxybutoxy]pyrazole (PubChem CID 100730887) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-methyl-4-[(3S)-3-phenylmethoxybutoxy]pyrazole.

Molecular Properties

Compound Name1-methyl-4-[(3S)-3-phenylmethoxybutoxy]pyrazole
PubChem CID100730887
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-methyl-4-[(3S)-3-phenylmethoxybutoxy]pyrazole
SMILESC[C@@H](CCOc1cnn(C)c1)OCc1ccccc1
InChIInChI=1S/C15H20N2O2/c1-13(19-12-14-6-4-3-5-7-14)8-9-18-15-10-16-17(2)11-15/h3-7,10-11,13H,8-9,12H2,1-2H3/t13-/m0/s1
InChIKeyWJUVTYYXDWIMIM-ZDUSSCGKSA-N
XLogP2.79
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3S)-3-phenylmethoxybutoxy]pyrazole?
The IUPAC name of 1-methyl-4-[(3S)-3-phenylmethoxybutoxy]pyrazole (CID 100730887) is 1-methyl-4-[(3S)-3-phenylmethoxybutoxy]pyrazole.
What is the SMILES notation for 1-methyl-4-[(3S)-3-phenylmethoxybutoxy]pyrazole?
The canonical SMILES for 1-methyl-4-[(3S)-3-phenylmethoxybutoxy]pyrazole is C[C@@H](CCOc1cnn(C)c1)OCc1ccccc1.
What is the InChIKey of 1-methyl-4-[(3S)-3-phenylmethoxybutoxy]pyrazole?
The InChIKey is WJUVTYYXDWIMIM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-13(19-12-14-6-4-3-5-7-14)8-9-18-15-10-16-17(2)11-15/h3-7,10-11,13H,8-9,12H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-methyl-4-[(3S)-3-phenylmethoxybutoxy]pyrazole?
1-methyl-4-[(3S)-3-phenylmethoxybutoxy]pyrazole has a molecular weight of 260.34 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3S)-3-phenylmethoxybutoxy]pyrazole is sourced from PubChem (CID 100730887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).