3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile

C20H24N4O — CID 97470310

IUPAC3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile
SMILESC=CCO[C@@H]1CCN(Cc2cccc(C#N)c2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C20H24N4O/c1-3-9-25-20-7-8-24(15-17-6-4-5-16(10-17)12-21)19(20)11-18-13-22-23(2)14-18/h3-6,10,13-14,19-20H,1,7-9,11,15H2,2H3/t19-,20+/m0/s1
InChIKeyQQKHJCCOBIZHJV-VQTJNVASSA-N
MW336.44 g/mol
LogP2.68
Rot. Bonds7

About 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile

3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 97470310) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile
PubChem CID97470310
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile
SMILESC=CCO[C@@H]1CCN(Cc2cccc(C#N)c2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C20H24N4O/c1-3-9-25-20-7-8-24(15-17-6-4-5-16(10-17)12-21)19(20)11-18-13-22-23(2)14-18/h3-6,10,13-14,19-20H,1,7-9,11,15H2,2H3/t19-,20+/m0/s1
InChIKeyQQKHJCCOBIZHJV-VQTJNVASSA-N
XLogP2.68
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155836722
3-[[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile
CID 97470959
4-[[(2R,3R)-1-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 124817386
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-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95311248
3-[[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]benzonitrile
CID 97458898
3-[[(3aR,6aS)-5-oxo-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile
CID 124808603
4-[[(2R,3R)-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 124821987
4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
CID 155850176
(2R,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 124814278
[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 124822095
3-[[(2R,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine
CID 124815463

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile (CID 97470310) is 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile is C=CCO[C@@H]1CCN(Cc2cccc(C#N)c2)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is QQKHJCCOBIZHJV-VQTJNVASSA-N. The full InChI is InChI=1S/C20H24N4O/c1-3-9-25-20-7-8-24(15-17-6-4-5-16(10-17)12-21)19(20)11-18-13-22-23(2)14-18/h3-6,10,13-14,19-20H,1,7-9,11,15H2,2H3/t19-,20+/m0/s1.
What are the key properties of 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile?
3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 336.44 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 97470310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).