1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid

C27H22ClN3O4 — CID 118423476

IUPAC1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCc1cc(Oc2ccc(Cn3nc(C)c4c(C(=O)O)cc(-c5ccco5)nc43)cc2)cc(C)c1Cl
InChIInChI=1S/C27H22ClN3O4/c1-15-11-20(12-16(2)25(15)28)35-19-8-6-18(7-9-19)14-31-26-24(17(3)30-31)21(27(32)33)13-22(29-26)23-5-4-10-34-23/h4-13H,14H2,1-3H3,(H,32,33)
InChIKeyLTAWGVCXLNOXJX-UHFFFAOYSA-N
MW487.94 g/mol
LogP6.81
Rot. Bonds6

About 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid

1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid (PubChem CID 118423476) has the molecular formula C27H22ClN3O4 and a molecular weight of 487.94 g/mol. Its IUPAC name is 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
PubChem CID118423476
Molecular FormulaC27H22ClN3O4
Molecular Weight487.94 g/mol
Exact Mass487.13
IUPAC Name1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCc1cc(Oc2ccc(Cn3nc(C)c4c(C(=O)O)cc(-c5ccco5)nc43)cc2)cc(C)c1Cl
InChIInChI=1S/C27H22ClN3O4/c1-15-11-20(12-16(2)25(15)28)35-19-8-6-18(7-9-19)14-31-26-24(17(3)30-31)21(27(32)33)13-22(29-26)23-5-4-10-34-23/h4-13H,14H2,1-3H3,(H,32,33)
InChIKeyLTAWGVCXLNOXJX-UHFFFAOYSA-N
XLogP6.81
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.94
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid (CID 118423476) is 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid is Cc1cc(Oc2ccc(Cn3nc(C)c4c(C(=O)O)cc(-c5ccco5)nc43)cc2)cc(C)c1Cl.
What is the InChIKey of 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The InChIKey is LTAWGVCXLNOXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O4/c1-15-11-20(12-16(2)25(15)28)35-19-8-6-18(7-9-19)14-31-26-24(17(3)30-31)21(27(32)33)13-22(29-26)23-5-4-10-34-23/h4-13H,14H2,1-3H3,(H,32,33).
What are the key properties of 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid has a molecular weight of 487.94 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 118423476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).