1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid

C20H17N3O7 — CID 168649143

IUPAC1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(N3N=C(C(=O)O)CC3=O)c2)C=CC=C1
InChIInChI=1S/C20H17N3O7/c1-29-19(27)14-8-3-4-9-22(17(14)20(28)30-2)12-6-5-7-13(10-12)23-16(24)11-15(21-23)18(25)26/h3-10H,11H2,1-2H3,(H,25,26)
InChIKeyYXOPTKJTCOTKMR-UHFFFAOYSA-N
MW411.37 g/mol
LogP1.35
Rot. Bonds5

About 1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid

1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid (PubChem CID 168649143) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is 1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
PubChem CID168649143
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(N3N=C(C(=O)O)CC3=O)c2)C=CC=C1
InChIInChI=1S/C20H17N3O7/c1-29-19(27)14-8-3-4-9-22(17(14)20(28)30-2)12-6-5-7-13(10-12)23-16(24)11-15(21-23)18(25)26/h3-10H,11H2,1-2H3,(H,25,26)
InChIKeyYXOPTKJTCOTKMR-UHFFFAOYSA-N
XLogP1.35
TPSA125.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648685
dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168648293
dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate
CID 168646436
dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate
CID 168646968
dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647937
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648284
dimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168646446
dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647030
dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646840
dimethyl 1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646563

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid (CID 168649143) is 1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid is COC(=O)C1=C(C(=O)OC)N(c2cccc(N3N=C(C(=O)O)CC3=O)c2)C=CC=C1.
What is the InChIKey of 1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid?
The InChIKey is YXOPTKJTCOTKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7/c1-29-19(27)14-8-3-4-9-22(17(14)20(28)30-2)12-6-5-7-13(10-12)23-16(24)11-15(21-23)18(25)26/h3-10H,11H2,1-2H3,(H,25,26).
What are the key properties of 1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid?
1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid has a molecular weight of 411.37 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 168649143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).