(3R)-3-cyclopentyl-3-[4-(7,7-dimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)pyrazol-1-yl]propanenitrile

C19H23N6+ — CID 163767028

IUPAC(3R)-3-cyclopentyl-3-[4-(7,7-dimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)pyrazol-1-yl]propanenitrile
SMILESC[N+]1(C)C=Cc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21
InChIInChI=1S/C19H23N6/c1-25(2)10-8-16-18(21-13-22-19(16)25)15-11-23-24(12-15)17(7-9-20)14-5-3-4-6-14/h8,10-14,17H,3-7H2,1-2H3/q+1/t17-/m1/s1
InChIKeyIUQKZHJTLMMZAJ-QGZVFWFLSA-N
MW335.44 g/mol
LogP3.54
Rot. Bonds4

About (3R)-3-cyclopentyl-3-[4-(7,7-dimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)pyrazol-1-yl]propanenitrile

(3R)-3-cyclopentyl-3-[4-(7,7-dimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 163767028) has the molecular formula C19H23N6+ and a molecular weight of 335.44 g/mol. Its IUPAC name is (3R)-3-cyclopentyl-3-[4-(7,7-dimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name(3R)-3-cyclopentyl-3-[4-(7,7-dimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID163767028
Molecular FormulaC19H23N6+
Molecular Weight335.44 g/mol
Exact Mass335.20
IUPAC Name(3R)-3-cyclopentyl-3-[4-(7,7-dimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)pyrazol-1-yl]propanenitrile
SMILESC[N+]1(C)C=Cc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21
InChIInChI=1S/C19H23N6/c1-25(2)10-8-16-18(21-13-22-19(16)25)15-11-23-24(12-15)17(7-9-20)14-5-3-4-6-14/h8,10-14,17H,3-7H2,1-2H3/q+1/t17-/m1/s1
InChIKeyIUQKZHJTLMMZAJ-QGZVFWFLSA-N
XLogP3.54
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-cyclopentyl-3-(4-methylpyrazol-1-yl)propanenitrile
CID 67966087
4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;(3S)-3-cyclopentyl-3-[4-[7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 161128417
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
but-2-enedioic acid;3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 74388868
[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 59420145
3-cyclopentyl-3-[4-[5-methyl-2-[4-(methylsulfanylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 143806580
2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate
CID 176779891
3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014596
(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile
CID 164997444
4-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]methyl]benzamide
CID 91561358
3-[(1R,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 59556202
[4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 161355717

Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclopentyl-3-[4-(7,7-dimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of (3R)-3-cyclopentyl-3-[4-(7,7-dimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)pyrazol-1-yl]propanenitrile (CID 163767028) is (3R)-3-cyclopentyl-3-[4-(7,7-dimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for (3R)-3-cyclopentyl-3-[4-(7,7-dimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for (3R)-3-cyclopentyl-3-[4-(7,7-dimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)pyrazol-1-yl]propanenitrile is C[N+]1(C)C=Cc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21.
What is the InChIKey of (3R)-3-cyclopentyl-3-[4-(7,7-dimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is IUQKZHJTLMMZAJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23N6/c1-25(2)10-8-16-18(21-13-22-19(16)25)15-11-23-24(12-15)17(7-9-20)14-5-3-4-6-14/h8,10-14,17H,3-7H2,1-2H3/q+1/t17-/m1/s1.
What are the key properties of (3R)-3-cyclopentyl-3-[4-(7,7-dimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)pyrazol-1-yl]propanenitrile?
(3R)-3-cyclopentyl-3-[4-(7,7-dimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 335.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyclopentyl-3-[4-(7,7-dimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 163767028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).