5-methyl-4-[[4-[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methylamino]phenyl]anilino]methylidene]-2-phenylpyrazol-3-one

C34H28N6O2 — CID 6833105

IUPAC5-methyl-4-[[4-[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methylamino]phenyl]anilino]methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(-c2ccc(NC=C3C(=O)N(c4ccccc4)N=C3C)cc2)cc1
InChIInChI=1S/C34H28N6O2/c1-23-31(33(41)39(37-23)29-9-5-3-6-10-29)21-35-27-17-13-25(14-18-27)26-15-19-28(20-16-26)36-22-32-24(2)38-40(34(32)42)30-11-7-4-8-12-30/h3-22,35-36H,1-2H3
InChIKeyREDPNWWDUNGPCR-UHFFFAOYSA-N
MW552.64 g/mol
LogP6.79
Rot. Bonds7

About 5-methyl-4-[[4-[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methylamino]phenyl]anilino]methylidene]-2-phenylpyrazol-3-one

5-methyl-4-[[4-[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methylamino]phenyl]anilino]methylidene]-2-phenylpyrazol-3-one (PubChem CID 6833105) has the molecular formula C34H28N6O2 and a molecular weight of 552.64 g/mol. Its IUPAC name is 5-methyl-4-[[4-[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methylamino]phenyl]anilino]methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[[4-[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methylamino]phenyl]anilino]methylidene]-2-phenylpyrazol-3-one
PubChem CID6833105
Molecular FormulaC34H28N6O2
Molecular Weight552.64 g/mol
Exact Mass552.23
IUPAC Name5-methyl-4-[[4-[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methylamino]phenyl]anilino]methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(-c2ccc(NC=C3C(=O)N(c4ccccc4)N=C3C)cc2)cc1
InChIInChI=1S/C34H28N6O2/c1-23-31(33(41)39(37-23)29-9-5-3-6-10-29)21-35-27-17-13-25(14-18-27)26-15-19-28(20-16-26)36-22-32-24(2)38-40(34(32)42)30-11-7-4-8-12-30/h3-22,35-36H,1-2H3
InChIKeyREDPNWWDUNGPCR-UHFFFAOYSA-N
XLogP6.79
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethylphenyl)-4-[[4-[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methylamino]phenyl]anilino]methylidene]-5-methylpyrazol-3-one
CID 5285682
(4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 2799571
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
(4Z)-5-methyl-2-phenyl-4-[(N-phenylanilino)methylidene]pyrazol-3-one
CID 6081178
(4E)-4-(diethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 6383687
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
(4E)-5-methyl-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one
CID 6339121
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132897067
(4Z)-4-(3H-indol-2-ylmethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 5410041
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
azane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one
CID 70272256

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[4-[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methylamino]phenyl]anilino]methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of 5-methyl-4-[[4-[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methylamino]phenyl]anilino]methylidene]-2-phenylpyrazol-3-one (CID 6833105) is 5-methyl-4-[[4-[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methylamino]phenyl]anilino]methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[[4-[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methylamino]phenyl]anilino]methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for 5-methyl-4-[[4-[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methylamino]phenyl]anilino]methylidene]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(-c2ccc(NC=C3C(=O)N(c4ccccc4)N=C3C)cc2)cc1.
What is the InChIKey of 5-methyl-4-[[4-[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methylamino]phenyl]anilino]methylidene]-2-phenylpyrazol-3-one?
The InChIKey is REDPNWWDUNGPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6O2/c1-23-31(33(41)39(37-23)29-9-5-3-6-10-29)21-35-27-17-13-25(14-18-27)26-15-19-28(20-16-26)36-22-32-24(2)38-40(34(32)42)30-11-7-4-8-12-30/h3-22,35-36H,1-2H3.
What are the key properties of 5-methyl-4-[[4-[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methylamino]phenyl]anilino]methylidene]-2-phenylpyrazol-3-one?
5-methyl-4-[[4-[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methylamino]phenyl]anilino]methylidene]-2-phenylpyrazol-3-one has a molecular weight of 552.64 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[4-[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methylamino]phenyl]anilino]methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 6833105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).