(4E)-5-methyl-2-phenyl-4-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]pyrazol-3-one

C24H27N3O — CID 99885339

About (4E)-5-methyl-2-phenyl-4-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]pyrazol-3-one

(4E)-5-methyl-2-phenyl-4-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]pyrazol-3-one (PubChem CID 99885339) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is (4E)-5-methyl-2-phenyl-4-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]pyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-5-methyl-2-phenyl-4-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]pyrazol-3-one
• PubChem CID: 99885339
• Molecular Formula: C24H27N3O
• Molecular Weight: 373.50 g/mol
• Exact Mass: 373.22
• IUPAC Name: (4E)-5-methyl-2-phenyl-4-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]pyrazol-3-one
• SMILES: CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc2c(c1)[C@@H](C)CC(C)(C)N2C
• InChI: InChI=1S/C24H27N3O/c1-16-15-24(3,4)26(5)22-12-11-18(13-20(16)22)14-21-17(2)25-27(23(21)28)19-9-7-6-8-10-19/h6-14,16H,15H2,1-5H3/b21-14+/t16-/m0/s1
• InChIKey: OCPRNOKEFVYFMY-YIRPMMGJSA-N
• XLogP: 5.21
• TPSA: 35.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.50
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-2-phenyl-4-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]pyrazol-3-one?

The IUPAC name of (4E)-5-methyl-2-phenyl-4-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]pyrazol-3-one (CID 99885339) is (4E)-5-methyl-2-phenyl-4-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]pyrazol-3-one.

What is the SMILES notation for (4E)-5-methyl-2-phenyl-4-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]pyrazol-3-one?

The canonical SMILES for (4E)-5-methyl-2-phenyl-4-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc2c(c1)[C@@H](C)CC(C)(C)N2C.

What is the InChIKey of (4E)-5-methyl-2-phenyl-4-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]pyrazol-3-one?

The InChIKey is OCPRNOKEFVYFMY-YIRPMMGJSA-N. The full InChI is InChI=1S/C24H27N3O/c1-16-15-24(3,4)26(5)22-12-11-18(13-20(16)22)14-21-17(2)25-27(23(21)28)19-9-7-6-8-10-19/h6-14,16H,15H2,1-5H3/b21-14+/t16-/m0/s1.

What are the key properties of (4E)-5-methyl-2-phenyl-4-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]pyrazol-3-one?

(4E)-5-methyl-2-phenyl-4-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]pyrazol-3-one has a molecular weight of 373.50 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-methyl-2-phenyl-4-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]pyrazol-3-one is sourced from PubChem (CID 99885339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).