(3S,5R)-5-(4-fluorophenyl)-1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol

C17H22FN3O — CID 129349792

IUPAC(3S,5R)-5-(4-fluorophenyl)-1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol
SMILESCC(C)n1nccc1CN1C[C@@H](O)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H22FN3O/c1-12(2)21-15(7-8-19-21)10-20-11-16(22)9-17(20)13-3-5-14(18)6-4-13/h3-8,12,16-17,22H,9-11H2,1-2H3/t16-,17+/m0/s1
InChIKeyQEPUPGICOOYGCE-DLBZAZTESA-N
MW303.38 g/mol
LogP2.91
Rot. Bonds4

About (3S,5R)-5-(4-fluorophenyl)-1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol

(3S,5R)-5-(4-fluorophenyl)-1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol (PubChem CID 129349792) has the molecular formula C17H22FN3O and a molecular weight of 303.38 g/mol. Its IUPAC name is (3S,5R)-5-(4-fluorophenyl)-1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-5-(4-fluorophenyl)-1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol
PubChem CID129349792
Molecular FormulaC17H22FN3O
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name(3S,5R)-5-(4-fluorophenyl)-1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol
SMILESCC(C)n1nccc1CN1C[C@@H](O)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H22FN3O/c1-12(2)21-15(7-8-19-21)10-20-11-16(22)9-17(20)13-3-5-14(18)6-4-13/h3-8,12,16-17,22H,9-11H2,1-2H3/t16-,17+/m0/s1
InChIKeyQEPUPGICOOYGCE-DLBZAZTESA-N
XLogP2.91
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-5-(4-fluorophenyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 129350975
(3S,5R)-5-(4-fluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 129349175
(3S,5R)-5-(4-fluorophenyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-ol
CID 129349173
(3R,5S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol
CID 129349132
(3S,5S)-5-(4-fluorophenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-ol
CID 129350956
(3S,5R)-5-(4-fluorophenyl)-1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-3-ol
CID 129351038
(3S,5R)-5-(4-fluorophenyl)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol
CID 100698925
(3S,5R)-5-(2,5-difluorophenyl)-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 129372719
4-[[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N-methylbenzamide
CID 129350434
(3S,5R)-1-[(2,3-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol
CID 129350845
(3S,5S)-1-[(1-cyclopentylpyrazol-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol
CID 129350413
(3R,5R)-1-[(2-methylpyrazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129372706

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(4-fluorophenyl)-1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-5-(4-fluorophenyl)-1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol (CID 129349792) is (3S,5R)-5-(4-fluorophenyl)-1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-5-(4-fluorophenyl)-1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-5-(4-fluorophenyl)-1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol is CC(C)n1nccc1CN1C[C@@H](O)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,5R)-5-(4-fluorophenyl)-1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol?
The InChIKey is QEPUPGICOOYGCE-DLBZAZTESA-N. The full InChI is InChI=1S/C17H22FN3O/c1-12(2)21-15(7-8-19-21)10-20-11-16(22)9-17(20)13-3-5-14(18)6-4-13/h3-8,12,16-17,22H,9-11H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (3S,5R)-5-(4-fluorophenyl)-1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol?
(3S,5R)-5-(4-fluorophenyl)-1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol has a molecular weight of 303.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(4-fluorophenyl)-1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 129349792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).