(3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol

C18H23F2N3O — CID 129350923

IUPAC(3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
SMILESCC(C)Cn1cc(CN2C[C@H](O)C[C@@H]2c2ccc(F)c(F)c2)cn1
InChIInChI=1S/C18H23F2N3O/c1-12(2)8-23-10-13(7-21-23)9-22-11-15(24)6-18(22)14-3-4-16(19)17(20)5-14/h3-5,7,10,12,15,18,24H,6,8-9,11H2,1-2H3/t15-,18-/m1/s1
InChIKeyXDDWKSDMBBWTMZ-CRAIPNDOSA-N
MW335.40 g/mol
LogP3.13
Rot. Bonds5

About (3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol

(3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol (PubChem CID 129350923) has the molecular formula C18H23F2N3O and a molecular weight of 335.40 g/mol. Its IUPAC name is (3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
PubChem CID129350923
Molecular FormulaC18H23F2N3O
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
SMILESCC(C)Cn1cc(CN2C[C@H](O)C[C@@H]2c2ccc(F)c(F)c2)cn1
InChIInChI=1S/C18H23F2N3O/c1-12(2)8-23-10-13(7-21-23)9-22-11-15(24)6-18(22)14-3-4-16(19)17(20)5-14/h3-5,7,10,12,15,18,24H,6,8-9,11H2,1-2H3/t15-,18-/m1/s1
InChIKeyXDDWKSDMBBWTMZ-CRAIPNDOSA-N
XLogP3.13
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol
CID 129350534
5-(3-fluorophenyl)-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 128975913
(3S,5R)-5-(2,5-difluorophenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 129398125
5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 154751271
4-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 129350585
(3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
CID 129350539
(3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol
CID 100614284
(3R,5R)-1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol
CID 129447262
(3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129471270
1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 167793030
4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 129350986
2-(3-fluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperazine;hydrochloride
CID 120768669

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol (CID 129350923) is (3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol is CC(C)Cn1cc(CN2C[C@H](O)C[C@@H]2c2ccc(F)c(F)c2)cn1.
What is the InChIKey of (3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol?
The InChIKey is XDDWKSDMBBWTMZ-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H23F2N3O/c1-12(2)8-23-10-13(7-21-23)9-22-11-15(24)6-18(22)14-3-4-16(19)17(20)5-14/h3-5,7,10,12,15,18,24H,6,8-9,11H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of (3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol?
(3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol has a molecular weight of 335.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 129350923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).