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

C16H17FN4 — CID 95326235

IUPAC4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCn1cc([C@H]2CCCN2Cc2cc(C#N)ccc2F)cn1
InChIInChI=1S/C16H17FN4/c1-20-10-14(9-19-20)16-3-2-6-21(16)11-13-7-12(8-18)4-5-15(13)17/h4-5,7,9-10,16H,2-3,6,11H2,1H3/t16-/m1/s1
InChIKeyXBBGQYPGEHJART-MRXNPFEDSA-N
MW284.34 g/mol
LogP2.77
Rot. Bonds3

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

4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 95326235) has the molecular formula C16H17FN4 and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID95326235
Molecular FormulaC16H17FN4
Molecular Weight284.34 g/mol
Exact Mass284.14
IUPAC Name4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCn1cc([C@H]2CCCN2Cc2cc(C#N)ccc2F)cn1
InChIInChI=1S/C16H17FN4/c1-20-10-14(9-19-20)16-3-2-6-21(16)11-13-7-12(8-18)4-5-15(13)17/h4-5,7,9-10,16H,2-3,6,11H2,1H3/t16-/m1/s1
InChIKeyXBBGQYPGEHJART-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

3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95327863
3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95311248
4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 86953348
3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 55040035
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile
CID 102726395
3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]benzonitrile
CID 133281061
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 71869958
4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 100844016
4-[(2R)-2-hydroxy-3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 98763564
4-[(2S)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 95569846
5-[(2R)-1-[(5-cyano-2-fluorophenyl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide
CID 129343897
3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 63256041

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile (CID 95326235) is 4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile is Cn1cc([C@H]2CCCN2Cc2cc(C#N)ccc2F)cn1.
What is the InChIKey of 4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is XBBGQYPGEHJART-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H17FN4/c1-20-10-14(9-19-20)16-3-2-6-21(16)11-13-7-12(8-18)4-5-15(13)17/h4-5,7,9-10,16H,2-3,6,11H2,1H3/t16-/m1/s1.
What are the key properties of 4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile?
4-fluoro-3-[[(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 4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 95326235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).