2-[2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethoxy]benzonitrile

C19H24N4O2 — CID 95751012

IUPAC2-[2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethoxy]benzonitrile
SMILESCOc1c([C@@H]2CCCN2CCOc2ccccc2C#N)c(C)nn1C
InChIInChI=1S/C19H24N4O2/c1-14-18(19(24-3)22(2)21-14)16-8-6-10-23(16)11-12-25-17-9-5-4-7-15(17)13-20/h4-5,7,9,16H,6,8,10-12H2,1-3H3/t16-/m0/s1
InChIKeyFBQZGBIZBBHRAI-INIZCTEOSA-N
MW340.43 g/mol
LogP2.82
Rot. Bonds6

About 2-[2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethoxy]benzonitrile

2-[2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethoxy]benzonitrile (PubChem CID 95751012) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-[2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethoxy]benzonitrile
PubChem CID95751012
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name2-[2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethoxy]benzonitrile
SMILESCOc1c([C@@H]2CCCN2CCOc2ccccc2C#N)c(C)nn1C
InChIInChI=1S/C19H24N4O2/c1-14-18(19(24-3)22(2)21-14)16-8-6-10-23(16)11-12-25-17-9-5-4-7-15(17)13-20/h4-5,7,9,16H,6,8,10-12H2,1-3H3/t16-/m0/s1
InChIKeyFBQZGBIZBBHRAI-INIZCTEOSA-N
XLogP2.82
TPSA63.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-methoxy-4-[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-1,3-dimethylpyrazole
CID 95750913
(1S)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-1-phenylethanol
CID 100842107
2-[[(2R)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole
CID 95751027
(2S)-1-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-3-phenoxypropan-2-ol
CID 95750946
2-[2-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethoxy]benzonitrile
CID 129487406
2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile
CID 54882660
2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile
CID 116634750
(1S)-1-(2-chlorophenyl)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 100842127
(1R)-1-(2-fluorophenyl)-2-[(2R)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 95750977
2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 95321635
(1S)-1-(4-fluorophenyl)-2-[(2R)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 100842121
5-methoxy-1,3-dimethyl-4-[(2S)-1-[[(2R)-oxan-2-yl]methyl]pyrrolidin-2-yl]pyrazole
CID 129461187

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 2-[2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethoxy]benzonitrile (CID 95751012) is 2-[2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 2-[2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethoxy]benzonitrile is COc1c([C@@H]2CCCN2CCOc2ccccc2C#N)c(C)nn1C.
What is the InChIKey of 2-[2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The InChIKey is FBQZGBIZBBHRAI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-14-18(19(24-3)22(2)21-14)16-8-6-10-23(16)11-12-25-17-9-5-4-7-15(17)13-20/h4-5,7,9,16H,6,8,10-12H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethoxy]benzonitrile?
2-[2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethoxy]benzonitrile has a molecular weight of 340.43 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 95751012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).