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

C16H15N3O4 — CID 138753473

IUPAC3-methyl-1-phenyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid
SMILESCc1nn(-c2ccccc2)c2c1C(C(=O)O)CC=C(C(=O)O)N2
InChIInChI=1S/C16H15N3O4/c1-9-13-11(15(20)21)7-8-12(16(22)23)17-14(13)19(18-9)10-5-3-2-4-6-10/h2-6,8,11,17H,7H2,1H3,(H,20,21)(H,22,23)
InChIKeyHJEYMPFMTZKYRL-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.13
Rot. Bonds3

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

3-methyl-1-phenyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid (PubChem CID 138753473) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-methyl-1-phenyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-1-phenyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid
PubChem CID138753473
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name3-methyl-1-phenyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid
SMILESCc1nn(-c2ccccc2)c2c1C(C(=O)O)CC=C(C(=O)O)N2
InChIInChI=1S/C16H15N3O4/c1-9-13-11(15(20)21)7-8-12(16(22)23)17-14(13)19(18-9)10-5-3-2-4-6-10/h2-6,8,11,17H,7H2,1H3,(H,20,21)(H,22,23)
InChIKeyHJEYMPFMTZKYRL-UHFFFAOYSA-N
XLogP2.13
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
The IUPAC name of 3-methyl-1-phenyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid (CID 138753473) is 3-methyl-1-phenyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid.
What is the SMILES notation for 3-methyl-1-phenyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
The canonical SMILES for 3-methyl-1-phenyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid is Cc1nn(-c2ccccc2)c2c1C(C(=O)O)CC=C(C(=O)O)N2.
What is the InChIKey of 3-methyl-1-phenyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
The InChIKey is HJEYMPFMTZKYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-9-13-11(15(20)21)7-8-12(16(22)23)17-14(13)19(18-9)10-5-3-2-4-6-10/h2-6,8,11,17H,7H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-methyl-1-phenyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
3-methyl-1-phenyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid has a molecular weight of 313.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid is sourced from PubChem (CID 138753473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).