2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-(2,2,2-trichloroethoxymethyl)pyridine-3-carboxylic acid

C16H18Cl3N3O4 — CID 19010339

IUPAC2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-(2,2,2-trichloroethoxymethyl)pyridine-3-carboxylic acid
SMILESCC(C)C1(C)N=C(c2ncc(COCC(Cl)(Cl)Cl)cc2C(=O)O)NC1=O
InChIInChI=1S/C16H18Cl3N3O4/c1-8(2)15(3)14(25)21-12(22-15)11-10(13(23)24)4-9(5-20-11)6-26-7-16(17,18)19/h4-5,8H,6-7H2,1-3H3,(H,23,24)(H,21,22,25)
InChIKeyOVLZRFGAVCXNLL-UHFFFAOYSA-N
MW422.70 g/mol
LogP2.96
Rot. Bonds6

About 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-(2,2,2-trichloroethoxymethyl)pyridine-3-carboxylic acid

2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-(2,2,2-trichloroethoxymethyl)pyridine-3-carboxylic acid (PubChem CID 19010339) has the molecular formula C16H18Cl3N3O4 and a molecular weight of 422.70 g/mol. Its IUPAC name is 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-(2,2,2-trichloroethoxymethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-(2,2,2-trichloroethoxymethyl)pyridine-3-carboxylic acid
PubChem CID19010339
Molecular FormulaC16H18Cl3N3O4
Molecular Weight422.70 g/mol
Exact Mass421.04
IUPAC Name2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-(2,2,2-trichloroethoxymethyl)pyridine-3-carboxylic acid
SMILESCC(C)C1(C)N=C(c2ncc(COCC(Cl)(Cl)Cl)cc2C(=O)O)NC1=O
InChIInChI=1S/C16H18Cl3N3O4/c1-8(2)15(3)14(25)21-12(22-15)11-10(13(23)24)4-9(5-20-11)6-26-7-16(17,18)19/h4-5,8H,6-7H2,1-3H3,(H,23,24)(H,21,22,25)
InChIKeyOVLZRFGAVCXNLL-UHFFFAOYSA-N
XLogP2.96
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.70
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-(2,2,2-trichloroethoxymethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-(2,2,2-trichloroethoxymethyl)pyridine-3-carboxylic acid (CID 19010339) is 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-(2,2,2-trichloroethoxymethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-(2,2,2-trichloroethoxymethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-(2,2,2-trichloroethoxymethyl)pyridine-3-carboxylic acid is CC(C)C1(C)N=C(c2ncc(COCC(Cl)(Cl)Cl)cc2C(=O)O)NC1=O.
What is the InChIKey of 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-(2,2,2-trichloroethoxymethyl)pyridine-3-carboxylic acid?
The InChIKey is OVLZRFGAVCXNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl3N3O4/c1-8(2)15(3)14(25)21-12(22-15)11-10(13(23)24)4-9(5-20-11)6-26-7-16(17,18)19/h4-5,8H,6-7H2,1-3H3,(H,23,24)(H,21,22,25).
What are the key properties of 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-(2,2,2-trichloroethoxymethyl)pyridine-3-carboxylic acid?
2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-(2,2,2-trichloroethoxymethyl)pyridine-3-carboxylic acid has a molecular weight of 422.70 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-(2,2,2-trichloroethoxymethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 19010339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).