[(3S,4R)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol

C14H24FN3O2 — CID 167780773

IUPAC[(3S,4R)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
SMILESC[C@]1(CO)CN(Cc2cnn(CCF)c2)C[C@@]1(C)CO
InChIInChI=1S/C14H24FN3O2/c1-13(10-19)8-17(9-14(13,2)11-20)6-12-5-16-18(7-12)4-3-15/h5,7,19-20H,3-4,6,8-11H2,1-2H3/t13-,14+
InChIKeyBZPOAFPWARIGFW-OKILXGFUSA-N
MW285.36 g/mol
LogP0.67
Rot. Bonds6

About [(3S,4R)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol

[(3S,4R)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol (PubChem CID 167780773) has the molecular formula C14H24FN3O2 and a molecular weight of 285.36 g/mol. Its IUPAC name is [(3S,4R)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
PubChem CID167780773
Molecular FormulaC14H24FN3O2
Molecular Weight285.36 g/mol
Exact Mass285.19
IUPAC Name[(3S,4R)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
SMILESC[C@]1(CO)CN(Cc2cnn(CCF)c2)C[C@@]1(C)CO
InChIInChI=1S/C14H24FN3O2/c1-13(10-19)8-17(9-14(13,2)11-20)6-12-5-16-18(7-12)4-3-15/h5,7,19-20H,3-4,6,8-11H2,1-2H3/t13-,14+
InChIKeyBZPOAFPWARIGFW-OKILXGFUSA-N
XLogP0.67
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol (CID 167780773) is [(3S,4R)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol is C[C@]1(CO)CN(Cc2cnn(CCF)c2)C[C@@]1(C)CO.
What is the InChIKey of [(3S,4R)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol?
The InChIKey is BZPOAFPWARIGFW-OKILXGFUSA-N. The full InChI is InChI=1S/C14H24FN3O2/c1-13(10-19)8-17(9-14(13,2)11-20)6-12-5-16-18(7-12)4-3-15/h5,7,19-20H,3-4,6,8-11H2,1-2H3/t13-,14+.
What are the key properties of [(3S,4R)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol?
[(3S,4R)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol has a molecular weight of 285.36 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 167780773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).