4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid

C13H11ClN2O4 — CID 129116628

IUPAC4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid
SMILESCOC(=O)c1cc(-c2cc(Cl)ncc2C)cn1C(=O)O
InChIInChI=1S/C13H11ClN2O4/c1-7-5-15-11(14)4-9(7)8-3-10(12(17)20-2)16(6-8)13(18)19/h3-6H,1-2H3,(H,18,19)
InChIKeyOFHLUZHAVLQFFD-UHFFFAOYSA-N
MW294.69 g/mol
LogP2.82
Rot. Bonds2

About 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid

4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid (PubChem CID 129116628) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid
PubChem CID129116628
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid
SMILESCOC(=O)c1cc(-c2cc(Cl)ncc2C)cn1C(=O)O
InChIInChI=1S/C13H11ClN2O4/c1-7-5-15-11(14)4-9(7)8-3-10(12(17)20-2)16(6-8)13(18)19/h3-6H,1-2H3,(H,18,19)
InChIKeyOFHLUZHAVLQFFD-UHFFFAOYSA-N
XLogP2.82
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-(2-chloro-5-methoxy-4-pyridinyl)-3-methylimidazo[1,5-a]pyridine-6-carboxylic acid
CID 171486966
methyl 5-bromo-2-chloropyridine-4-carboxylate
CID 26966728
methyl 5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyridine-2-carboxylate
CID 164736655
2-chloro-5-methyl-4-(2,4,5-trimethylphenyl)pyridine
CID 155785052
methyl 4-(5-bromo-2-chloro-4-pyridinyl)-6-methylpyridine-3-carboxylate
CID 166163179
methyl 5-(2-chloro-5-methoxy-4-pyridinyl)-2-methoxypyridine-4-carboxylate
CID 166163088
4-(4-chlorophenyl)-2-methoxy-5-methylpyridine
CID 126625290
methyl 1-iodosulfanyl-4-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]pyrrole-2-carboxylate
CID 178057022
methyl 4-[5-chloro-2-(methylamino)-4-pyridinyl]-1-(2,4,6-trimethylphenyl)sulfanylpyrrole-2-carboxylate
CID 143141620
methyl 5-(4-chlorophenyl)-6-methoxypyridine-3-carboxylate
CID 175171201
methyl 1-methyl-4-(2-methylphenyl)pyrrole-2-carboxylate
CID 117222454
methyl 3-chloro-2-methoxy-5-methylpyridine-4-carboxylate
CID 178117640

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid?
The IUPAC name of 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid (CID 129116628) is 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid?
The canonical SMILES for 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid is COC(=O)c1cc(-c2cc(Cl)ncc2C)cn1C(=O)O.
What is the InChIKey of 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid?
The InChIKey is OFHLUZHAVLQFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c1-7-5-15-11(14)4-9(7)8-3-10(12(17)20-2)16(6-8)13(18)19/h3-6H,1-2H3,(H,18,19).
What are the key properties of 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid?
4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid has a molecular weight of 294.69 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid is sourced from PubChem (CID 129116628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).