2-(5-chloro-2-fluorophenyl)-1-(2-cyclopropylethyl)-5-methylimidazole-4-carboxylic acid

C16H16ClFN2O2 — CID 68839566

IUPAC2-(5-chloro-2-fluorophenyl)-1-(2-cyclopropylethyl)-5-methylimidazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nc(-c2cc(Cl)ccc2F)n1CCC1CC1
InChIInChI=1S/C16H16ClFN2O2/c1-9-14(16(21)22)19-15(20(9)7-6-10-2-3-10)12-8-11(17)4-5-13(12)18/h4-5,8,10H,2-3,6-7H2,1H3,(H,21,22)
InChIKeyBQPYDPWMPKGMMP-UHFFFAOYSA-N
MW322.77 g/mol
LogP4.15
Rot. Bonds5

About 2-(5-chloro-2-fluorophenyl)-1-(2-cyclopropylethyl)-5-methylimidazole-4-carboxylic acid

2-(5-chloro-2-fluorophenyl)-1-(2-cyclopropylethyl)-5-methylimidazole-4-carboxylic acid (PubChem CID 68839566) has the molecular formula C16H16ClFN2O2 and a molecular weight of 322.77 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-1-(2-cyclopropylethyl)-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-1-(2-cyclopropylethyl)-5-methylimidazole-4-carboxylic acid
PubChem CID68839566
Molecular FormulaC16H16ClFN2O2
Molecular Weight322.77 g/mol
Exact Mass322.09
IUPAC Name2-(5-chloro-2-fluorophenyl)-1-(2-cyclopropylethyl)-5-methylimidazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nc(-c2cc(Cl)ccc2F)n1CCC1CC1
InChIInChI=1S/C16H16ClFN2O2/c1-9-14(16(21)22)19-15(20(9)7-6-10-2-3-10)12-8-11(17)4-5-13(12)18/h4-5,8,10H,2-3,6-7H2,1H3,(H,21,22)
InChIKeyBQPYDPWMPKGMMP-UHFFFAOYSA-N
XLogP4.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-1-(2-cyclopropylethyl)-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-1-(2-cyclopropylethyl)-5-methylimidazole-4-carboxylic acid (CID 68839566) is 2-(5-chloro-2-fluorophenyl)-1-(2-cyclopropylethyl)-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-1-(2-cyclopropylethyl)-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-1-(2-cyclopropylethyl)-5-methylimidazole-4-carboxylic acid is Cc1c(C(=O)O)nc(-c2cc(Cl)ccc2F)n1CCC1CC1.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-1-(2-cyclopropylethyl)-5-methylimidazole-4-carboxylic acid?
The InChIKey is BQPYDPWMPKGMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O2/c1-9-14(16(21)22)19-15(20(9)7-6-10-2-3-10)12-8-11(17)4-5-13(12)18/h4-5,8,10H,2-3,6-7H2,1H3,(H,21,22).
What are the key properties of 2-(5-chloro-2-fluorophenyl)-1-(2-cyclopropylethyl)-5-methylimidazole-4-carboxylic acid?
2-(5-chloro-2-fluorophenyl)-1-(2-cyclopropylethyl)-5-methylimidazole-4-carboxylic acid has a molecular weight of 322.77 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-1-(2-cyclopropylethyl)-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 68839566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).