3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile

C16H17FN4 — CID 95327863

IUPAC3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCn1cc([C@H]2CCCN2Cc2ccc(C#N)cc2F)cn1
InChIInChI=1S/C16H17FN4/c1-20-10-14(9-19-20)16-3-2-6-21(16)11-13-5-4-12(8-18)7-15(13)17/h4-5,7,9-10,16H,2-3,6,11H2,1H3/t16-/m1/s1
InChIKeySVAHMSJFUSORLA-MRXNPFEDSA-N
MW284.34 g/mol
LogP2.77
Rot. Bonds3

About 3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile

3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 95327863) has the molecular formula C16H17FN4 and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID95327863
Molecular FormulaC16H17FN4
Molecular Weight284.34 g/mol
Exact Mass284.14
IUPAC Name3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCn1cc([C@H]2CCCN2Cc2ccc(C#N)cc2F)cn1
InChIInChI=1S/C16H17FN4/c1-20-10-14(9-19-20)16-3-2-6-21(16)11-13-5-4-12(8-18)7-15(13)17/h4-5,7,9-10,16H,2-3,6,11H2,1H3/t16-/m1/s1
InChIKeySVAHMSJFUSORLA-MRXNPFEDSA-N
XLogP2.77
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95326235
3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95311248
3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]benzonitrile
CID 133281061
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 56780416
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
4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 100844016
3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 62274768
2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanamine
CID 51619077
4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
CID 95343486
4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 55259106

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile (CID 95327863) is 3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile is Cn1cc([C@H]2CCCN2Cc2ccc(C#N)cc2F)cn1.
What is the InChIKey of 3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is SVAHMSJFUSORLA-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H17FN4/c1-20-10-14(9-19-20)16-3-2-6-21(16)11-13-5-4-12(8-18)7-15(13)17/h4-5,7,9-10,16H,2-3,6,11H2,1H3/t16-/m1/s1.
What are the key properties of 3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile?
3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 284.34 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 95327863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).