4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid

C14H14N2O4 — CID 114605251

IUPAC4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid
SMILESCOc1cc(Cn2cc(C(C)=O)cc2C(=O)O)ccn1
InChIInChI=1S/C14H14N2O4/c1-9(17)11-6-12(14(18)19)16(8-11)7-10-3-4-15-13(5-10)20-2/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyWHVQXUVQWGXPAE-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.84
Rot. Bonds5

About 4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid

4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 114605251) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid
PubChem CID114605251
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid
SMILESCOc1cc(Cn2cc(C(C)=O)cc2C(=O)O)ccn1
InChIInChI=1S/C14H14N2O4/c1-9(17)11-6-12(14(18)19)16(8-11)7-10-3-4-15-13(5-10)20-2/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyWHVQXUVQWGXPAE-UHFFFAOYSA-N
XLogP1.84
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methoxy-4-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 62993708
4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 114604202
4-acetyl-1-(2-methoxypropyl)pyrrole-2-carboxylic acid
CID 102700128
4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid
CID 114604651
3-[(2-methoxy-4-pyridinyl)methyl]-5,6-dimethylpyrimidin-4-one
CID 136535534
[3-[(2-methoxy-4-pyridinyl)methyl]imidazol-4-yl]methanol
CID 66150197
4-acetyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylic acid
CID 114170919
4-acetyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid
CID 114604838
(3S,4S)-1-[(2-methoxy-4-pyridinyl)methyl]-4-phenylpiperidin-3-ol
CID 163309012
1-[(2-methoxy-4-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 171690317
(E)-4-[(2-methoxy-4-pyridinyl)methylamino]-4-oxobut-2-enoic acid
CID 55141133
6-amino-N-[(2-methoxy-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 62073001

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid (CID 114605251) is 4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid is COc1cc(Cn2cc(C(C)=O)cc2C(=O)O)ccn1.
What is the InChIKey of 4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is WHVQXUVQWGXPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-9(17)11-6-12(14(18)19)16(8-11)7-10-3-4-15-13(5-10)20-2/h3-6,8H,7H2,1-2H3,(H,18,19).
What are the key properties of 4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid?
4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114605251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).