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

C17H21F2N3O — CID 129398125

IUPAC(3S,5R)-5-(2,5-difluorophenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol
SMILESCC(C)n1cc(CN2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)cn1
InChIInChI=1S/C17H21F2N3O/c1-11(2)22-9-12(7-20-22)8-21-10-14(23)6-17(21)15-5-13(18)3-4-16(15)19/h3-5,7,9,11,14,17,23H,6,8,10H2,1-2H3/t14-,17+/m0/s1
InChIKeyUFDHMCKFVONVKA-WMLDXEAASA-N
MW321.37 g/mol
LogP3.05
Rot. Bonds4

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

(3S,5R)-5-(2,5-difluorophenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol (PubChem CID 129398125) has the molecular formula C17H21F2N3O and a molecular weight of 321.37 g/mol. Its IUPAC name is (3S,5R)-5-(2,5-difluorophenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-5-(2,5-difluorophenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol
PubChem CID129398125
Molecular FormulaC17H21F2N3O
Molecular Weight321.37 g/mol
Exact Mass321.17
IUPAC Name(3S,5R)-5-(2,5-difluorophenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol
SMILESCC(C)n1cc(CN2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)cn1
InChIInChI=1S/C17H21F2N3O/c1-11(2)22-9-12(7-20-22)8-21-10-14(23)6-17(21)15-5-13(18)3-4-16(15)19/h3-5,7,9,11,14,17,23H,6,8,10H2,1-2H3/t14-,17+/m0/s1
InChIKeyUFDHMCKFVONVKA-WMLDXEAASA-N
XLogP3.05
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129471230
(3S,5R)-5-(2,5-difluorophenyl)-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 129372719
4-[[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 128975885
(3S,5S)-5-(2,5-difluorophenyl)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-ol
CID 100657073
(3S,5R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol
CID 129380384
(3S,5R)-5-(2,5-difluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 129397668
(3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 129350923
5-(2,5-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-3-ol
CID 167918948
5-(2,5-difluorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-ol
CID 71844705
(3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol
CID 129447541
methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate
CID 97240020
(3R,5R)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol
CID 129380433

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(2,5-difluorophenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-5-(2,5-difluorophenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol (CID 129398125) is (3S,5R)-5-(2,5-difluorophenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-5-(2,5-difluorophenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-5-(2,5-difluorophenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol is CC(C)n1cc(CN2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)cn1.
What is the InChIKey of (3S,5R)-5-(2,5-difluorophenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
The InChIKey is UFDHMCKFVONVKA-WMLDXEAASA-N. The full InChI is InChI=1S/C17H21F2N3O/c1-11(2)22-9-12(7-20-22)8-21-10-14(23)6-17(21)15-5-13(18)3-4-16(15)19/h3-5,7,9,11,14,17,23H,6,8,10H2,1-2H3/t14-,17+/m0/s1.
What are the key properties of (3S,5R)-5-(2,5-difluorophenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
(3S,5R)-5-(2,5-difluorophenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol has a molecular weight of 321.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(2,5-difluorophenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 129398125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).