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

C16H14ClN3O4 — CID 138753481

IUPAC1-(4-chlorophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c2c1C(C(=O)O)CC=C(C(=O)O)N2
InChIInChI=1S/C16H14ClN3O4/c1-8-13-11(15(21)22)6-7-12(16(23)24)18-14(13)20(19-8)10-4-2-9(17)3-5-10/h2-5,7,11,18H,6H2,1H3,(H,21,22)(H,23,24)
InChIKeyGTVGLUXACVZQSS-UHFFFAOYSA-N
MW347.76 g/mol
LogP2.79
Rot. Bonds3

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

1-(4-chlorophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid (PubChem CID 138753481) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid
PubChem CID138753481
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Name1-(4-chlorophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c2c1C(C(=O)O)CC=C(C(=O)O)N2
InChIInChI=1S/C16H14ClN3O4/c1-8-13-11(15(21)22)6-7-12(16(23)24)18-14(13)20(19-8)10-4-2-9(17)3-5-10/h2-5,7,11,18H,6H2,1H3,(H,21,22)(H,23,24)
InChIKeyGTVGLUXACVZQSS-UHFFFAOYSA-N
XLogP2.79
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.79
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-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-(4-Chlorophenyl)-3-cyclopropyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 170916799
1-(4-Fluorophenyl)-3-methyl-1,4,5,8-tetrahydropyrazolo[3,4-b]azepine-4,7-dicarboxylic acid
CID 138753480
3-Methyl-1-(p-tolyl)-1,4,5,8-tetrahydropyrazolo[3,4-b]azepine-4,7-dicarboxylic acid
CID 138753479
5-Amino-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 82119560
1-(3-chlorophenyl)-4-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-3-carboxylic acid
CID 136307251

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid (CID 138753481) is 1-(4-chlorophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid is Cc1nn(-c2ccc(Cl)cc2)c2c1C(C(=O)O)CC=C(C(=O)O)N2.
What is the InChIKey of 1-(4-chlorophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
The InChIKey is GTVGLUXACVZQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-8-13-11(15(21)22)6-7-12(16(23)24)18-14(13)20(19-8)10-4-2-9(17)3-5-10/h2-5,7,11,18H,6H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 1-(4-chlorophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
1-(4-chlorophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid has a molecular weight of 347.76 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid is sourced from PubChem (CID 138753481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).