[(3S,4S)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C14H18F3N3O2 — CID 164631678

IUPAC[(3S,4S)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(C(F)(F)F)[nH]n2)C[C@]1(O)C1CCC1
InChIInChI=1S/C14H18F3N3O2/c1-8-6-20(7-13(8,22)9-3-2-4-9)12(21)10-5-11(19-18-10)14(15,16)17/h5,8-9,22H,2-4,6-7H2,1H3,(H,18,19)/t8-,13+/m0/s1
InChIKeyBCWRSOZZPYGWGM-ISVAXAHUSA-N
MW317.31 g/mol
LogP2.05
Rot. Bonds2

About [(3S,4S)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

[(3S,4S)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 164631678) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is [(3S,4S)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID164631678
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name[(3S,4S)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(C(F)(F)F)[nH]n2)C[C@]1(O)C1CCC1
InChIInChI=1S/C14H18F3N3O2/c1-8-6-20(7-13(8,22)9-3-2-4-9)12(21)10-5-11(19-18-10)14(15,16)17/h5,8-9,22H,2-4,6-7H2,1H3,(H,18,19)/t8-,13+/m0/s1
InChIKeyBCWRSOZZPYGWGM-ISVAXAHUSA-N
XLogP2.05
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(3S,4S)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 164631678) is [(3S,4S)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(3S,4S)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is C[C@H]1CN(C(=O)c2cc(C(F)(F)F)[nH]n2)C[C@]1(O)C1CCC1.
What is the InChIKey of [(3S,4S)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is BCWRSOZZPYGWGM-ISVAXAHUSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-8-6-20(7-13(8,22)9-3-2-4-9)12(21)10-5-11(19-18-10)14(15,16)17/h5,8-9,22H,2-4,6-7H2,1H3,(H,18,19)/t8-,13+/m0/s1.
What are the key properties of [(3S,4S)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
[(3S,4S)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 317.31 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 164631678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).