(3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol

C17H21F2N3O — CID 129447541

IUPAC(3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol
SMILESCCn1nccc1CCN1C[C@H](O)C[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C17H21F2N3O/c1-2-22-13(5-7-20-22)6-8-21-11-14(23)10-17(21)15-9-12(18)3-4-16(15)19/h3-5,7,9,14,17,23H,2,6,8,10-11H2,1H3/t14-,17+/m1/s1
InChIKeyFWKWENKZFVCQTQ-PBHICJAKSA-N
MW321.37 g/mol
LogP2.53
Rot. Bonds5

About (3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol

(3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol (PubChem CID 129447541) has the molecular formula C17H21F2N3O and a molecular weight of 321.37 g/mol. Its IUPAC name is (3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol
PubChem CID129447541
Molecular FormulaC17H21F2N3O
Molecular Weight321.37 g/mol
Exact Mass321.17
IUPAC Name(3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol
SMILESCCn1nccc1CCN1C[C@H](O)C[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C17H21F2N3O/c1-2-22-13(5-7-20-22)6-8-21-11-14(23)10-17(21)15-9-12(18)3-4-16(15)19/h3-5,7,9,14,17,23H,2,6,8,10-11H2,1H3/t14-,17+/m1/s1
InChIKeyFWKWENKZFVCQTQ-PBHICJAKSA-N
XLogP2.53
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol (CID 129447541) is (3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol is CCn1nccc1CCN1C[C@H](O)C[C@H]1c1cc(F)ccc1F.
What is the InChIKey of (3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol?
The InChIKey is FWKWENKZFVCQTQ-PBHICJAKSA-N. The full InChI is InChI=1S/C17H21F2N3O/c1-2-22-13(5-7-20-22)6-8-21-11-14(23)10-17(21)15-9-12(18)3-4-16(15)19/h3-5,7,9,14,17,23H,2,6,8,10-11H2,1H3/t14-,17+/m1/s1.
What are the key properties of (3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol?
(3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol has a molecular weight of 321.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 129447541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).