6-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonitrile

C16H20N6O — CID 167783347

IUPAC6-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1ccc(N2CCC(O)(c3cn(C(C)C)nn3)C2)nc1C#N
InChIInChI=1S/C16H20N6O/c1-11(2)22-9-14(19-20-22)16(23)6-7-21(10-16)15-5-4-12(3)13(8-17)18-15/h4-5,9,11,23H,6-7,10H2,1-3H3
InChIKeyAWGRGCBOILYPFY-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.53
Rot. Bonds3

About 6-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonitrile

6-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 167783347) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 6-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonitrile
PubChem CID167783347
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name6-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1ccc(N2CCC(O)(c3cn(C(C)C)nn3)C2)nc1C#N
InChIInChI=1S/C16H20N6O/c1-11(2)22-9-14(19-20-22)16(23)6-7-21(10-16)15-5-4-12(3)13(8-17)18-15/h4-5,9,11,23H,6-7,10H2,1-3H3
InChIKeyAWGRGCBOILYPFY-UHFFFAOYSA-N
XLogP1.53
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonitrile?
The IUPAC name of 6-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonitrile (CID 167783347) is 6-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 6-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 6-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonitrile is Cc1ccc(N2CCC(O)(c3cn(C(C)C)nn3)C2)nc1C#N.
What is the InChIKey of 6-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonitrile?
The InChIKey is AWGRGCBOILYPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-11(2)22-9-14(19-20-22)16(23)6-7-21(10-16)15-5-4-12(3)13(8-17)18-15/h4-5,9,11,23H,6-7,10H2,1-3H3.
What are the key properties of 6-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonitrile?
6-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 312.38 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 167783347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).