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

C19H25N5 — CID 97470959

IUPAC3-[[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile
SMILESCN(C)[C@@H]1CCN(Cc2cccc(C#N)c2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C19H25N5/c1-22(2)18-7-8-24(14-16-6-4-5-15(9-16)11-20)19(18)10-17-12-21-23(3)13-17/h4-6,9,12-13,18-19H,7-8,10,14H2,1-3H3/t18-,19+/m1/s1
InChIKeyCNAZESVUSRYPGF-MOPGFXCFSA-N
MW323.44 g/mol
LogP2.04
Rot. Bonds5

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

3-[[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 97470959) has the molecular formula C19H25N5 and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-[[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID97470959
Molecular FormulaC19H25N5
Molecular Weight323.44 g/mol
Exact Mass323.21
IUPAC Name3-[[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile
SMILESCN(C)[C@@H]1CCN(Cc2cccc(C#N)c2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C19H25N5/c1-22(2)18-7-8-24(14-16-6-4-5-15(9-16)11-20)19(18)10-17-12-21-23(3)13-17/h4-6,9,12-13,18-19H,7-8,10,14H2,1-3H3/t18-,19+/m1/s1
InChIKeyCNAZESVUSRYPGF-MOPGFXCFSA-N
XLogP2.04
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile
CID 97470310
(2S,3R)-1-(furan-3-ylmethyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine
CID 97384331
(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine
CID 97470960
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-[[(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
(2R,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 124814278
4-[[(2R,3R)-1-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 124817386
3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile
CID 43534977
(2S,3R)-1-(cyclopropylmethyl)-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidin-3-amine
CID 97471009
3-[(4-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)methyl]benzonitrile
CID 118750626
3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
CID 71877621

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile (CID 97470959) is 3-[[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile is CN(C)[C@@H]1CCN(Cc2cccc(C#N)c2)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of 3-[[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is CNAZESVUSRYPGF-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H25N5/c1-22(2)18-7-8-24(14-16-6-4-5-15(9-16)11-20)19(18)10-17-12-21-23(3)13-17/h4-6,9,12-13,18-19H,7-8,10,14H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of 3-[[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile?
3-[[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 323.44 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 97470959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).