5-methyl-4-(C-pentyl-N-quinolin-8-ylcarbonimidoyl)-2-phenyl-4H-pyrazol-3-one

C25H26N4O — CID 132917355

IUPAC5-methyl-4-(C-pentyl-N-quinolin-8-ylcarbonimidoyl)-2-phenyl-4H-pyrazol-3-one
SMILESCCCCC/C(=N\c1cccc2cccnc12)C1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C25H26N4O/c1-3-4-6-15-21(27-22-16-9-11-19-12-10-17-26-24(19)22)23-18(2)28-29(25(23)30)20-13-7-5-8-14-20/h5,7-14,16-17,23H,3-4,6,15H2,1-2H3/b27-21+
InChIKeyOFASRVGIVXPHHA-SZXQPVLSSA-N
MW398.51 g/mol
LogP5.93
Rot. Bonds7

About 5-methyl-4-(C-pentyl-N-quinolin-8-ylcarbonimidoyl)-2-phenyl-4H-pyrazol-3-one

5-methyl-4-(C-pentyl-N-quinolin-8-ylcarbonimidoyl)-2-phenyl-4H-pyrazol-3-one (PubChem CID 132917355) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 5-methyl-4-(C-pentyl-N-quinolin-8-ylcarbonimidoyl)-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-(C-pentyl-N-quinolin-8-ylcarbonimidoyl)-2-phenyl-4H-pyrazol-3-one
PubChem CID132917355
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name5-methyl-4-(C-pentyl-N-quinolin-8-ylcarbonimidoyl)-2-phenyl-4H-pyrazol-3-one
SMILESCCCCC/C(=N\c1cccc2cccnc12)C1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C25H26N4O/c1-3-4-6-15-21(27-22-16-9-11-19-12-10-17-26-24(19)22)23-18(2)28-29(25(23)30)20-13-7-5-8-14-20/h5,7-14,16-17,23H,3-4,6,15H2,1-2H3/b27-21+
InChIKeyOFASRVGIVXPHHA-SZXQPVLSSA-N
XLogP5.93
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(C-pentyl-N-quinolin-8-ylcarbonimidoyl)-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-(C-pentyl-N-quinolin-8-ylcarbonimidoyl)-2-phenyl-4H-pyrazol-3-one (CID 132917355) is 5-methyl-4-(C-pentyl-N-quinolin-8-ylcarbonimidoyl)-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-(C-pentyl-N-quinolin-8-ylcarbonimidoyl)-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-(C-pentyl-N-quinolin-8-ylcarbonimidoyl)-2-phenyl-4H-pyrazol-3-one is CCCCC/C(=N\c1cccc2cccnc12)C1C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of 5-methyl-4-(C-pentyl-N-quinolin-8-ylcarbonimidoyl)-2-phenyl-4H-pyrazol-3-one?
The InChIKey is OFASRVGIVXPHHA-SZXQPVLSSA-N. The full InChI is InChI=1S/C25H26N4O/c1-3-4-6-15-21(27-22-16-9-11-19-12-10-17-26-24(19)22)23-18(2)28-29(25(23)30)20-13-7-5-8-14-20/h5,7-14,16-17,23H,3-4,6,15H2,1-2H3/b27-21+.
What are the key properties of 5-methyl-4-(C-pentyl-N-quinolin-8-ylcarbonimidoyl)-2-phenyl-4H-pyrazol-3-one?
5-methyl-4-(C-pentyl-N-quinolin-8-ylcarbonimidoyl)-2-phenyl-4H-pyrazol-3-one has a molecular weight of 398.51 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(C-pentyl-N-quinolin-8-ylcarbonimidoyl)-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 132917355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).