1-(4-methoxyphenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid

C17H17N3O5 — CID 138753497

IUPAC1-(4-methoxyphenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid
SMILESCOc1ccc(-n2nc(C)c3c2NC(C(=O)O)=CCC3C(=O)O)cc1
InChIInChI=1S/C17H17N3O5/c1-9-14-12(16(21)22)7-8-13(17(23)24)18-15(14)20(19-9)10-3-5-11(25-2)6-4-10/h3-6,8,12,18H,7H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyAFUROOUCGWZEHK-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.14
Rot. Bonds4

About 1-(4-methoxyphenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid

1-(4-methoxyphenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid (PubChem CID 138753497) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid
PubChem CID138753497
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name1-(4-methoxyphenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid
SMILESCOc1ccc(-n2nc(C)c3c2NC(C(=O)O)=CCC3C(=O)O)cc1
InChIInChI=1S/C17H17N3O5/c1-9-14-12(16(21)22)7-8-13(17(23)24)18-15(14)20(19-9)10-3-5-11(25-2)6-4-10/h3-6,8,12,18H,7H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyAFUROOUCGWZEHK-UHFFFAOYSA-N
XLogP2.14
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid (CID 138753497) is 1-(4-methoxyphenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid is COc1ccc(-n2nc(C)c3c2NC(C(=O)O)=CCC3C(=O)O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
The InChIKey is AFUROOUCGWZEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-9-14-12(16(21)22)7-8-13(17(23)24)18-15(14)20(19-9)10-3-5-11(25-2)6-4-10/h3-6,8,12,18H,7H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 1-(4-methoxyphenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
1-(4-methoxyphenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid has a molecular weight of 343.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid is sourced from PubChem (CID 138753497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).