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

C16H18N4 — CID 95311248

IUPAC3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCn1cc([C@H]2CCCN2Cc2cccc(C#N)c2)cn1
InChIInChI=1S/C16H18N4/c1-19-12-15(10-18-19)16-6-3-7-20(16)11-14-5-2-4-13(8-14)9-17/h2,4-5,8,10,12,16H,3,6-7,11H2,1H3/t16-/m1/s1
InChIKeyIBXVPJKNCQICMH-MRXNPFEDSA-N
MW266.35 g/mol
LogP2.63
Rot. Bonds3

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

3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 95311248) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID95311248
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCn1cc([C@H]2CCCN2Cc2cccc(C#N)c2)cn1
InChIInChI=1S/C16H18N4/c1-19-12-15(10-18-19)16-6-3-7-20(16)11-14-5-2-4-13(8-14)9-17/h2,4-5,8,10,12,16H,3,6-7,11H2,1H3/t16-/m1/s1
InChIKeyIBXVPJKNCQICMH-MRXNPFEDSA-N
XLogP2.63
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.63
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-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95327863
3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile
CID 117045351
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
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3-[[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile
CID 97470959
4-(1-benzylpyrrolidin-2-yl)benzonitrile
CID 164673724
3-[[(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155823582
3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile
CID 43534977
3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile
CID 97470310
4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 100844016
4-[(2S)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 95569846
2-[[4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine
CID 95569682

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile (CID 95311248) is 3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile is Cn1cc([C@H]2CCCN2Cc2cccc(C#N)c2)cn1.
What is the InChIKey of 3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is IBXVPJKNCQICMH-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18N4/c1-19-12-15(10-18-19)16-6-3-7-20(16)11-14-5-2-4-13(8-14)9-17/h2,4-5,8,10,12,16H,3,6-7,11H2,1H3/t16-/m1/s1.
What are the key properties of 3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile?
3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 266.35 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 95311248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).