5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one

C40H32N6O2 — CID 6843684

IUPAC5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=C(Nc1ccccc1NC(=C1C(=O)N(c2ccccc2)N=C1C)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H32N6O2/c1-27-35(39(47)45(43-27)31-21-11-5-12-22-31)37(29-17-7-3-8-18-29)41-33-25-15-16-26-34(33)42-38(30-19-9-4-10-20-30)36-28(2)44-46(40(36)48)32-23-13-6-14-24-32/h3-26,41-42H,1-2H3
InChIKeyALISLIUSGOASRW-UHFFFAOYSA-N
MW628.74 g/mol
LogP8.18
Rot. Bonds8

About 5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one

5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one (PubChem CID 6843684) has the molecular formula C40H32N6O2 and a molecular weight of 628.74 g/mol. Its IUPAC name is 5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one
PubChem CID6843684
Molecular FormulaC40H32N6O2
Molecular Weight628.74 g/mol
Exact Mass628.26
IUPAC Name5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=C(Nc1ccccc1NC(=C1C(=O)N(c2ccccc2)N=C1C)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H32N6O2/c1-27-35(39(47)45(43-27)31-21-11-5-12-22-31)37(29-17-7-3-8-18-29)41-33-25-15-16-26-34(33)42-38(30-19-9-4-10-20-30)36-28(2)44-46(40(36)48)32-23-13-6-14-24-32/h3-26,41-42H,1-2H3
InChIKeyALISLIUSGOASRW-UHFFFAOYSA-N
XLogP8.18
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 58.18
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

(4Z)-5-methyl-4-[[2-[2-[[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]phenyl]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one
CID 6113219
5-methyl-4-[[[3-[[(3-methyl-1-phenyl-5-sulfanylidenepyrazol-4-ylidene)-phenylmethyl]amino]naphthalen-2-yl]amino]-phenylmethylidene]-2-phenylpyrazole-3-thione
CID 6804325
(4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one
CID 177488146
(4Z)-5-methyl-4-(4-methyl-1-phenylpent-2-enylidene)-2-phenylpyrazol-3-one
CID 59033998
4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
CID 23850513
imino-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)azanium
CID 6334003
5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]-2-(4-methylphenyl)pyrazol-3-one
CID 74075111
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132897067
(4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
CID 136701197
(4E)-4-[(E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5340726
(4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-5-methyl-2-phenylpyrazol-3-one
CID 2816219
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one?
The IUPAC name of 5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one (CID 6843684) is 5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for 5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1=C(Nc1ccccc1NC(=C1C(=O)N(c2ccccc2)N=C1C)c1ccccc1)c1ccccc1.
What is the InChIKey of 5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one?
The InChIKey is ALISLIUSGOASRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N6O2/c1-27-35(39(47)45(43-27)31-21-11-5-12-22-31)37(29-17-7-3-8-18-29)41-33-25-15-16-26-34(33)42-38(30-19-9-4-10-20-30)36-28(2)44-46(40(36)48)32-23-13-6-14-24-32/h3-26,41-42H,1-2H3.
What are the key properties of 5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one?
5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one has a molecular weight of 628.74 g/mol, XLogP of 8.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 6843684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).