1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide

C14H15N3O2 — CID 133443287

IUPAC1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide
SMILESCC(=O)c1ccc(C#N)c(N2CCC(C(N)=O)C2)c1
InChIInChI=1S/C14H15N3O2/c1-9(18)10-2-3-11(7-15)13(6-10)17-5-4-12(8-17)14(16)19/h2-3,6,12H,4-5,8H2,1H3,(H2,16,19)
InChIKeyHKYPVVHXBQUZEA-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.07
Rot. Bonds3

About 1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide

1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide (PubChem CID 133443287) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide
PubChem CID133443287
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide
SMILESCC(=O)c1ccc(C#N)c(N2CCC(C(N)=O)C2)c1
InChIInChI=1S/C14H15N3O2/c1-9(18)10-2-3-11(7-15)13(6-10)17-5-4-12(8-17)14(16)19/h2-3,6,12H,4-5,8H2,1H3,(H2,16,19)
InChIKeyHKYPVVHXBQUZEA-UHFFFAOYSA-N
XLogP1.07
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-cyano-3-pyridinyl)pyrrolidine-3-carboxamide
CID 103847087
4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile
CID 133442496
4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile
CID 133442890
4-acetyl-2-(4-methylazepan-1-yl)benzonitrile
CID 133442969
4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 133454801
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]acetamide
CID 133466533
N-[1-(5-acetyl-2-cyanophenyl)piperidin-4-yl]cyclohexanecarboxamide
CID 133442951
4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
CID 133465815
1-(2-cyano-4-methylphenyl)piperidine-3-carboxamide
CID 107926802
1-(5-acetyl-2-cyanophenyl)-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 133442836
4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile
CID 133458213
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide (CID 133443287) is 1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide is CC(=O)c1ccc(C#N)c(N2CCC(C(N)=O)C2)c1.
What is the InChIKey of 1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide?
The InChIKey is HKYPVVHXBQUZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-9(18)10-2-3-11(7-15)13(6-10)17-5-4-12(8-17)14(16)19/h2-3,6,12H,4-5,8H2,1H3,(H2,16,19).
What are the key properties of 1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide?
1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide has a molecular weight of 257.29 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 133443287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).