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

C17H14N4O4 — CID 138753496

IUPAC1-(4-cyanophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid
SMILESCc1nn(-c2ccc(C#N)cc2)c2c1C(C(=O)O)CC=C(C(=O)O)N2
InChIInChI=1S/C17H14N4O4/c1-9-14-12(16(22)23)6-7-13(17(24)25)19-15(14)21(20-9)11-4-2-10(8-18)3-5-11/h2-5,7,12,19H,6H2,1H3,(H,22,23)(H,24,25)
InChIKeyMEDPDZZLBLFAKQ-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.00
Rot. Bonds3

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

1-(4-cyanophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid (PubChem CID 138753496) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid
PubChem CID138753496
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name1-(4-cyanophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid
SMILESCc1nn(-c2ccc(C#N)cc2)c2c1C(C(=O)O)CC=C(C(=O)O)N2
InChIInChI=1S/C17H14N4O4/c1-9-14-12(16(22)23)6-7-13(17(24)25)19-15(14)21(20-9)11-4-2-10(8-18)3-5-11/h2-5,7,12,19H,6H2,1H3,(H,22,23)(H,24,25)
InChIKeyMEDPDZZLBLFAKQ-UHFFFAOYSA-N
XLogP2.00
TPSA128.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
The IUPAC name of 1-(4-cyanophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid (CID 138753496) is 1-(4-cyanophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid.
What is the SMILES notation for 1-(4-cyanophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
The canonical SMILES for 1-(4-cyanophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid is Cc1nn(-c2ccc(C#N)cc2)c2c1C(C(=O)O)CC=C(C(=O)O)N2.
What is the InChIKey of 1-(4-cyanophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
The InChIKey is MEDPDZZLBLFAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-9-14-12(16(22)23)6-7-13(17(24)25)19-15(14)21(20-9)11-4-2-10(8-18)3-5-11/h2-5,7,12,19H,6H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 1-(4-cyanophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
1-(4-cyanophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid has a molecular weight of 338.32 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid is sourced from PubChem (CID 138753496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).