7-[(3,5-dimethylpyrazol-1-yl)methyl]-3-ethyl-6-methyl-1-(2-methylpropyl)-4-oxo-2,5-dihydroquinoline-3,6-dicarboxylic acid

C24H33N3O5 — CID 135351726

IUPAC7-[(3,5-dimethylpyrazol-1-yl)methyl]-3-ethyl-6-methyl-1-(2-methylpropyl)-4-oxo-2,5-dihydroquinoline-3,6-dicarboxylic acid
SMILESCCC1(C(=O)O)CN(CC(C)C)C2=C(CC(C)(C(=O)O)C(Cn3nc(C)cc3C)=C2)C1=O
InChIInChI=1S/C24H33N3O5/c1-7-24(22(31)32)13-26(11-14(2)3)19-9-17(12-27-16(5)8-15(4)25-27)23(6,21(29)30)10-18(19)20(24)28/h8-9,14H,7,10-13H2,1-6H3,(H,29,30)(H,31,32)
InChIKeyMZOVBYAVGSUBFF-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.20
Rot. Bonds7

About 7-[(3,5-dimethylpyrazol-1-yl)methyl]-3-ethyl-6-methyl-1-(2-methylpropyl)-4-oxo-2,5-dihydroquinoline-3,6-dicarboxylic acid

7-[(3,5-dimethylpyrazol-1-yl)methyl]-3-ethyl-6-methyl-1-(2-methylpropyl)-4-oxo-2,5-dihydroquinoline-3,6-dicarboxylic acid (PubChem CID 135351726) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is 7-[(3,5-dimethylpyrazol-1-yl)methyl]-3-ethyl-6-methyl-1-(2-methylpropyl)-4-oxo-2,5-dihydroquinoline-3,6-dicarboxylic acid.

Molecular Properties

Compound Name7-[(3,5-dimethylpyrazol-1-yl)methyl]-3-ethyl-6-methyl-1-(2-methylpropyl)-4-oxo-2,5-dihydroquinoline-3,6-dicarboxylic acid
PubChem CID135351726
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name7-[(3,5-dimethylpyrazol-1-yl)methyl]-3-ethyl-6-methyl-1-(2-methylpropyl)-4-oxo-2,5-dihydroquinoline-3,6-dicarboxylic acid
SMILESCCC1(C(=O)O)CN(CC(C)C)C2=C(CC(C)(C(=O)O)C(Cn3nc(C)cc3C)=C2)C1=O
InChIInChI=1S/C24H33N3O5/c1-7-24(22(31)32)13-26(11-14(2)3)19-9-17(12-27-16(5)8-15(4)25-27)23(6,21(29)30)10-18(19)20(24)28/h8-9,14H,7,10-13H2,1-6H3,(H,29,30)(H,31,32)
InChIKeyMZOVBYAVGSUBFF-UHFFFAOYSA-N
XLogP3.20
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,5-dimethylpyrazol-1-yl)methyl]-3-ethyl-6-methyl-1-(2-methylpropyl)-4-oxo-2,5-dihydroquinoline-3,6-dicarboxylic acid?
The IUPAC name of 7-[(3,5-dimethylpyrazol-1-yl)methyl]-3-ethyl-6-methyl-1-(2-methylpropyl)-4-oxo-2,5-dihydroquinoline-3,6-dicarboxylic acid (CID 135351726) is 7-[(3,5-dimethylpyrazol-1-yl)methyl]-3-ethyl-6-methyl-1-(2-methylpropyl)-4-oxo-2,5-dihydroquinoline-3,6-dicarboxylic acid.
What is the SMILES notation for 7-[(3,5-dimethylpyrazol-1-yl)methyl]-3-ethyl-6-methyl-1-(2-methylpropyl)-4-oxo-2,5-dihydroquinoline-3,6-dicarboxylic acid?
The canonical SMILES for 7-[(3,5-dimethylpyrazol-1-yl)methyl]-3-ethyl-6-methyl-1-(2-methylpropyl)-4-oxo-2,5-dihydroquinoline-3,6-dicarboxylic acid is CCC1(C(=O)O)CN(CC(C)C)C2=C(CC(C)(C(=O)O)C(Cn3nc(C)cc3C)=C2)C1=O.
What is the InChIKey of 7-[(3,5-dimethylpyrazol-1-yl)methyl]-3-ethyl-6-methyl-1-(2-methylpropyl)-4-oxo-2,5-dihydroquinoline-3,6-dicarboxylic acid?
The InChIKey is MZOVBYAVGSUBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-7-24(22(31)32)13-26(11-14(2)3)19-9-17(12-27-16(5)8-15(4)25-27)23(6,21(29)30)10-18(19)20(24)28/h8-9,14H,7,10-13H2,1-6H3,(H,29,30)(H,31,32).
What are the key properties of 7-[(3,5-dimethylpyrazol-1-yl)methyl]-3-ethyl-6-methyl-1-(2-methylpropyl)-4-oxo-2,5-dihydroquinoline-3,6-dicarboxylic acid?
7-[(3,5-dimethylpyrazol-1-yl)methyl]-3-ethyl-6-methyl-1-(2-methylpropyl)-4-oxo-2,5-dihydroquinoline-3,6-dicarboxylic acid has a molecular weight of 443.54 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,5-dimethylpyrazol-1-yl)methyl]-3-ethyl-6-methyl-1-(2-methylpropyl)-4-oxo-2,5-dihydroquinoline-3,6-dicarboxylic acid is sourced from PubChem (CID 135351726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).