4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile

C18H22N4O2 — CID 100844016

IUPAC4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
SMILESCn1cc([C@@H]2CCCN2C[C@@H](O)COc2ccc(C#N)cc2)cn1
InChIInChI=1S/C18H22N4O2/c1-21-11-15(10-20-21)18-3-2-8-22(18)12-16(23)13-24-17-6-4-14(9-19)5-7-17/h4-7,10-11,16,18,23H,2-3,8,12-13H2,1H3/t16-,18+/m1/s1
InChIKeyNKFDCSSWAGZTLE-AEFFLSMTSA-N
MW326.40 g/mol
LogP1.87
Rot. Bonds6

About 4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile

4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile (PubChem CID 100844016) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
PubChem CID100844016
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
SMILESCn1cc([C@@H]2CCCN2C[C@@H](O)COc2ccc(C#N)cc2)cn1
InChIInChI=1S/C18H22N4O2/c1-21-11-15(10-20-21)18-3-2-8-22(18)12-16(23)13-24-17-6-4-14(9-19)5-7-17/h4-7,10-11,16,18,23H,2-3,8,12-13H2,1H3/t16-,18+/m1/s1
InChIKeyNKFDCSSWAGZTLE-AEFFLSMTSA-N
XLogP1.87
TPSA74.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2S)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 95569846
4-[(2R)-2-hydroxy-3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 98763564
1-(4-methoxyphenoxy)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
CID 56825195
(2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
CID 95569820
4-[(2S)-2-hydroxy-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile
CID 95609524
4-[(2S)-2-hydroxy-3-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 97211601
4-[(2R)-2-hydroxy-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 124725866
4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 111750629
4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile
CID 92983492
(2S)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 95570869
4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95326235
3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95327863

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile (CID 100844016) is 4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile is Cn1cc([C@@H]2CCCN2C[C@@H](O)COc2ccc(C#N)cc2)cn1.
What is the InChIKey of 4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile?
The InChIKey is NKFDCSSWAGZTLE-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-21-11-15(10-20-21)18-3-2-8-22(18)12-16(23)13-24-17-6-4-14(9-19)5-7-17/h4-7,10-11,16,18,23H,2-3,8,12-13H2,1H3/t16-,18+/m1/s1.
What are the key properties of 4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile?
4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile has a molecular weight of 326.40 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 100844016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).