1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid

C16H16N2O2 — CID 84756083

IUPAC1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)ccn1Cc1cccc(C#N)c1
InChIInChI=1S/C16H16N2O2/c1-11(2)15-14(16(19)20)6-7-18(15)10-13-5-3-4-12(8-13)9-17/h3-8,11H,10H2,1-2H3,(H,19,20)
InChIKeyXPFJBWIHJNTIGK-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.23
Rot. Bonds4

About 1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid

1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 84756083) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid
PubChem CID84756083
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)ccn1Cc1cccc(C#N)c1
InChIInChI=1S/C16H16N2O2/c1-11(2)15-14(16(19)20)6-7-18(15)10-13-5-3-4-12(8-13)9-17/h3-8,11H,10H2,1-2H3,(H,19,20)
InChIKeyXPFJBWIHJNTIGK-UHFFFAOYSA-N
XLogP3.23
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid
CID 84756069
1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82902720
1-benzyl-N-[1-[4-(3-cyanophenyl)phenyl]ethyl]-2-methylpyrrole-3-carboxamide
CID 167853420
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 43120908
2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 62313331
3-[[2-[1-(propylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
CID 79102578
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
1-[(3-cyanophenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 103893869
3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66402324
3-[(6-methylindol-1-yl)methyl]benzonitrile
CID 116546598
3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65173055

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid (CID 84756083) is 1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid is CC(C)c1c(C(=O)O)ccn1Cc1cccc(C#N)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid?
The InChIKey is XPFJBWIHJNTIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-11(2)15-14(16(19)20)6-7-18(15)10-13-5-3-4-12(8-13)9-17/h3-8,11H,10H2,1-2H3,(H,19,20).
What are the key properties of 1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid?
1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 268.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 84756083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).