4-[(2,4-diphenyl-4H-chromen-3-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C33H27N3O2 — CID 23735542

IUPAC4-[(2,4-diphenyl-4H-chromen-3-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/C2=C(c3ccccc3)Oc3ccccc3C2c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C33H27N3O2/c1-23-31(33(37)36(35(23)2)26-18-10-5-11-19-26)34-22-28-30(24-14-6-3-7-15-24)27-20-12-13-21-29(27)38-32(28)25-16-8-4-9-17-25/h3-22,30H,1-2H3/b34-22+
InChIKeyPGFQTOHQRUKNHN-PPOKSSTKSA-N
MW497.60 g/mol
LogP6.82
Rot. Bonds5

About 4-[(2,4-diphenyl-4H-chromen-3-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(2,4-diphenyl-4H-chromen-3-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23735542) has the molecular formula C33H27N3O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 4-[(2,4-diphenyl-4H-chromen-3-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2,4-diphenyl-4H-chromen-3-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID23735542
Molecular FormulaC33H27N3O2
Molecular Weight497.60 g/mol
Exact Mass497.21
IUPAC Name4-[(2,4-diphenyl-4H-chromen-3-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/C2=C(c3ccccc3)Oc3ccccc3C2c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C33H27N3O2/c1-23-31(33(37)36(35(23)2)26-18-10-5-11-19-26)34-22-28-30(24-14-6-3-7-15-24)27-20-12-13-21-29(27)38-32(28)25-16-8-4-9-17-25/h3-22,30H,1-2H3/b34-22+
InChIKeyPGFQTOHQRUKNHN-PPOKSSTKSA-N
XLogP6.82
TPSA48.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23852582
1-(2,4-diphenyl-4H-chromen-3-yl)-N-phenylmethanimine
CID 2853172
1,5-dimethyl-2-phenyl-4-(9H-xanthen-9-yl)pyrazol-3-one
CID 545080
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
N-(2-bromophenyl)-1-[(4S)-4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methanimine
CID 27046835
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1286562
1,5-dimethyl-2-phenyl-4-[(5-phenylsulfanylfuran-2-yl)methylideneamino]pyrazol-3-one
CID 3556665
1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one
CID 629801
1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
CID 690763
4-[(3-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1098360
1,5-dimethyl-4-[[5-(2-methylphenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one
CID 1180684

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diphenyl-4H-chromen-3-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2,4-diphenyl-4H-chromen-3-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23735542) is 4-[(2,4-diphenyl-4H-chromen-3-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2,4-diphenyl-4H-chromen-3-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2,4-diphenyl-4H-chromen-3-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/C2=C(c3ccccc3)Oc3ccccc3C2c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(2,4-diphenyl-4H-chromen-3-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is PGFQTOHQRUKNHN-PPOKSSTKSA-N. The full InChI is InChI=1S/C33H27N3O2/c1-23-31(33(37)36(35(23)2)26-18-10-5-11-19-26)34-22-28-30(24-14-6-3-7-15-24)27-20-12-13-21-29(27)38-32(28)25-16-8-4-9-17-25/h3-22,30H,1-2H3/b34-22+.
What are the key properties of 4-[(2,4-diphenyl-4H-chromen-3-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(2,4-diphenyl-4H-chromen-3-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 497.60 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diphenyl-4H-chromen-3-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23735542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).