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

C17H17N3O4 — CID 138753479

IUPAC3-methyl-1-(4-methylphenyl)-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid
SMILESCc1ccc(-n2nc(C)c3c2NC(C(=O)O)=CCC3C(=O)O)cc1
InChIInChI=1S/C17H17N3O4/c1-9-3-5-11(6-4-9)20-15-14(10(2)19-20)12(16(21)22)7-8-13(18-15)17(23)24/h3-6,8,12,18H,7H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyWZGVPZYHRMKARY-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.44
Rot. Bonds3

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

3-methyl-1-(4-methylphenyl)-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid (PubChem CID 138753479) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid
PubChem CID138753479
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name3-methyl-1-(4-methylphenyl)-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid
SMILESCc1ccc(-n2nc(C)c3c2NC(C(=O)O)=CCC3C(=O)O)cc1
InChIInChI=1S/C17H17N3O4/c1-9-3-5-11(6-4-9)20-15-14(10(2)19-20)12(16(21)22)7-8-13(18-15)17(23)24/h3-6,8,12,18H,7H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyWZGVPZYHRMKARY-UHFFFAOYSA-N
XLogP2.44
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methyl-1-phenyl-1,4,5,8-tetrahydropyrazolo[3,4-b]azepine-4,7-dicarboxylic acid
CID 138753473
1-(4-Chlorophenyl)-3-methyl-1,4,5,8-tetrahydropyrazolo[3,4-b]azepine-4,7-dicarboxylic acid
CID 138753481
1-(4-Bromophenyl)-3-methyl-1,4,5,8-tetrahydropyrazolo[3,4-b]azepine-4,7-dicarboxylic acid
CID 138753482
1-(2-Chlorophenyl)-3-methyl-1,4,5,8-tetrahydropyrazolo[3,4-b]azepine-4,7-dicarboxylic acid
CID 138753489
1-(4-Cyanophenyl)-3-methyl-1,4,5,8-tetrahydropyrazolo[3,4-b]azepine-4,7-dicarboxylic acid
CID 138753496
1-(3-Fluorophenyl)-3-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 170916889
1-(2-fluorophenyl)-3-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 135650100
1-(4-Fluorophenyl)-3-methyl-1,4,5,8-tetrahydropyrazolo[3,4-b]azepine-4,7-dicarboxylic acid
CID 138753480
1-(6-Bromopyridin-2-yl)-3-methyl-1,4,5,8-tetrahydropyrazolo[3,4-b]azepine-4,7-dicarboxylic acid
CID 138753483
1-(4-Methoxyphenyl)-3-methyl-1,4,5,8-tetrahydropyrazolo[3,4-b]azepine-4,7-dicarboxylic acid
CID 138753497
5-Amino-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 82123826
3-ethyl-1-(4-fluorophenyl)-6-oxo-7H-pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 170916803

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
The IUPAC name of 3-methyl-1-(4-methylphenyl)-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid (CID 138753479) is 3-methyl-1-(4-methylphenyl)-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid is Cc1ccc(-n2nc(C)c3c2NC(C(=O)O)=CCC3C(=O)O)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
The InChIKey is WZGVPZYHRMKARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-9-3-5-11(6-4-9)20-15-14(10(2)19-20)12(16(21)22)7-8-13(18-15)17(23)24/h3-6,8,12,18H,7H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-methyl-1-(4-methylphenyl)-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
3-methyl-1-(4-methylphenyl)-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid is sourced from PubChem (CID 138753479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).