5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile

C12H16N4O — CID 112624233

IUPAC5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCC(O)C1CCN(c2ncc(N)cc2C#N)C1
InChIInChI=1S/C12H16N4O/c1-8(17)9-2-3-16(7-9)12-10(5-13)4-11(14)6-15-12/h4,6,8-9,17H,2-3,7,14H2,1H3
InChIKeyCVQWFHWYNSUWKU-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.74
Rot. Bonds2

About 5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile

5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 112624233) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID112624233
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCC(O)C1CCN(c2ncc(N)cc2C#N)C1
InChIInChI=1S/C12H16N4O/c1-8(17)9-2-3-16(7-9)12-10(5-13)4-11(14)6-15-12/h4,6,8-9,17H,2-3,7,14H2,1H3
InChIKeyCVQWFHWYNSUWKU-UHFFFAOYSA-N
XLogP0.74
TPSA86.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile (CID 112624233) is 5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile is CC(O)C1CCN(c2ncc(N)cc2C#N)C1.
What is the InChIKey of 5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is CVQWFHWYNSUWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-8(17)9-2-3-16(7-9)12-10(5-13)4-11(14)6-15-12/h4,6,8-9,17H,2-3,7,14H2,1H3.
What are the key properties of 5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 232.29 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 112624233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).