3-[(4-chloro-2-methylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid

C16H14ClN3O2 — CID 22388375

IUPAC3-[(4-chloro-2-methylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCc1cc(Cl)ccc1Cn1c(C)nc2ccc(C(=O)O)nc21
InChIInChI=1S/C16H14ClN3O2/c1-9-7-12(17)4-3-11(9)8-20-10(2)18-13-5-6-14(16(21)22)19-15(13)20/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyMGKSFCSDILIHEJ-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.45
Rot. Bonds3

About 3-[(4-chloro-2-methylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid

3-[(4-chloro-2-methylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 22388375) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 3-[(4-chloro-2-methylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-methylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID22388375
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name3-[(4-chloro-2-methylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCc1cc(Cl)ccc1Cn1c(C)nc2ccc(C(=O)O)nc21
InChIInChI=1S/C16H14ClN3O2/c1-9-7-12(17)4-3-11(9)8-20-10(2)18-13-5-6-14(16(21)22)19-15(13)20/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyMGKSFCSDILIHEJ-UHFFFAOYSA-N
XLogP3.45
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-[(4-chloro-2-methylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid (CID 22388375) is 3-[(4-chloro-2-methylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-2-methylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-2-methylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid is Cc1cc(Cl)ccc1Cn1c(C)nc2ccc(C(=O)O)nc21.
What is the InChIKey of 3-[(4-chloro-2-methylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is MGKSFCSDILIHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-9-7-12(17)4-3-11(9)8-20-10(2)18-13-5-6-14(16(21)22)19-15(13)20/h3-7H,8H2,1-2H3,(H,21,22).
What are the key properties of 3-[(4-chloro-2-methylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?
3-[(4-chloro-2-methylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 315.76 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-methylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 22388375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).