4-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile

C17H19N5O2 — CID 129484088

IUPAC4-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
SMILESCC(C)n1cc([C@@]2(O)CCN(C(=O)c3ccc(C#N)cc3)C2)nn1
InChIInChI=1S/C17H19N5O2/c1-12(2)22-10-15(19-20-22)17(24)7-8-21(11-17)16(23)14-5-3-13(9-18)4-6-14/h3-6,10,12,24H,7-8,11H2,1-2H3/t17-/m1/s1
InChIKeyLXJLJFQHGXYISR-QGZVFWFLSA-N
MW325.37 g/mol
LogP1.46
Rot. Bonds3

About 4-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile

4-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 129484088) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
PubChem CID129484088
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name4-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
SMILESCC(C)n1cc([C@@]2(O)CCN(C(=O)c3ccc(C#N)cc3)C2)nn1
InChIInChI=1S/C17H19N5O2/c1-12(2)22-10-15(19-20-22)17(24)7-8-21(11-17)16(23)14-5-3-13(9-18)4-6-14/h3-6,10,12,24H,7-8,11H2,1-2H3/t17-/m1/s1
InChIKeyLXJLJFQHGXYISR-QGZVFWFLSA-N
XLogP1.46
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile (CID 129484088) is 4-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile is CC(C)n1cc([C@@]2(O)CCN(C(=O)c3ccc(C#N)cc3)C2)nn1.
What is the InChIKey of 4-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is LXJLJFQHGXYISR-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-12(2)22-10-15(19-20-22)17(24)7-8-21(11-17)16(23)14-5-3-13(9-18)4-6-14/h3-6,10,12,24H,7-8,11H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile?
4-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 325.37 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 129484088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).