(1S)-1-(3-fluorophenyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol

C16H20FN3O — CID 98757362

IUPAC(1S)-1-(3-fluorophenyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
SMILESCn1cc([C@H]2CCCN2C[C@@H](O)c2cccc(F)c2)cn1
InChIInChI=1S/C16H20FN3O/c1-19-10-13(9-18-19)15-6-3-7-20(15)11-16(21)12-4-2-5-14(17)8-12/h2,4-5,8-10,15-16,21H,3,6-7,11H2,1H3/t15-,16-/m1/s1
InChIKeyDAEWNNJJIUFCDO-HZPDHXFCSA-N
MW289.35 g/mol
LogP2.43
Rot. Bonds4

About (1S)-1-(3-fluorophenyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol

(1S)-1-(3-fluorophenyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol (PubChem CID 98757362) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is (1S)-1-(3-fluorophenyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(3-fluorophenyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
PubChem CID98757362
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name(1S)-1-(3-fluorophenyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
SMILESCn1cc([C@H]2CCCN2C[C@@H](O)c2cccc(F)c2)cn1
InChIInChI=1S/C16H20FN3O/c1-19-10-13(9-18-19)15-6-3-7-20(15)11-16(21)12-4-2-5-14(17)8-12/h2,4-5,8-10,15-16,21H,3,6-7,11H2,1H3/t15-,16-/m1/s1
InChIKeyDAEWNNJJIUFCDO-HZPDHXFCSA-N
XLogP2.43
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(3-fluorophenyl)-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 95308653
(1R)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 95569764
(1R)-1-(2,5-difluorophenyl)-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 95314003
(1S)-1-(2-fluorophenyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 100844004
(1S)-1-(3-fluorophenyl)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 100842129
(2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
CID 95569820
1-[1-(3-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)piperidine
CID 86773590
(1R)-1-(3-fluorophenyl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanol
CID 129426151
1-methyl-4-[(2S)-1-(2-methylprop-2-enyl)pyrrolidin-2-yl]pyrazole
CID 95350128
1-methyl-4-[(2R)-1-(2-methylprop-2-enyl)pyrrolidin-2-yl]pyrazole
CID 95350127
1-(3-fluorophenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-ol
CID 62645250
1-[(2R)-2-[(2S)-1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95315418

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluorophenyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol?
The IUPAC name of (1S)-1-(3-fluorophenyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol (CID 98757362) is (1S)-1-(3-fluorophenyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(3-fluorophenyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol?
The canonical SMILES for (1S)-1-(3-fluorophenyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol is Cn1cc([C@H]2CCCN2C[C@@H](O)c2cccc(F)c2)cn1.
What is the InChIKey of (1S)-1-(3-fluorophenyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol?
The InChIKey is DAEWNNJJIUFCDO-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-19-10-13(9-18-19)15-6-3-7-20(15)11-16(21)12-4-2-5-14(17)8-12/h2,4-5,8-10,15-16,21H,3,6-7,11H2,1H3/t15-,16-/m1/s1.
What are the key properties of (1S)-1-(3-fluorophenyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol?
(1S)-1-(3-fluorophenyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol has a molecular weight of 289.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluorophenyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol is sourced from PubChem (CID 98757362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).