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

C46H36N6O2 — CID 6113219

IUPAC(4Z)-5-methyl-4-[[2-[2-[[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]phenyl]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C(\Nc1ccccc1-c1ccccc1N/C(=C1/C(=O)N(c2ccccc2)N=C1C)c1ccccc1)c1ccccc1
InChIInChI=1S/C46H36N6O2/c1-31-41(45(53)51(49-31)35-23-11-5-12-24-35)43(33-19-7-3-8-20-33)47-39-29-17-15-27-37(39)38-28-16-18-30-40(38)48-44(34-21-9-4-10-22-34)42-32(2)50-52(46(42)54)36-25-13-6-14-26-36/h3-30,47-48H,1-2H3/b43-41-,44-42+
InChIKeySTSONMYZDPCBMO-XAFSAMPKSA-N
MW704.83 g/mol
LogP9.85
Rot. Bonds9

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

(4Z)-5-methyl-4-[[2-[2-[[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]phenyl]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one (PubChem CID 6113219) has the molecular formula C46H36N6O2 and a molecular weight of 704.83 g/mol. Its IUPAC name is (4Z)-5-methyl-4-[[2-[2-[[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]phenyl]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-5-methyl-4-[[2-[2-[[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]phenyl]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one
PubChem CID6113219
Molecular FormulaC46H36N6O2
Molecular Weight704.83 g/mol
Exact Mass704.29
IUPAC Name(4Z)-5-methyl-4-[[2-[2-[[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]phenyl]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C(\Nc1ccccc1-c1ccccc1N/C(=C1/C(=O)N(c2ccccc2)N=C1C)c1ccccc1)c1ccccc1
InChIInChI=1S/C46H36N6O2/c1-31-41(45(53)51(49-31)35-23-11-5-12-24-35)43(33-19-7-3-8-20-33)47-39-29-17-15-27-37(39)38-28-16-18-30-40(38)48-44(34-21-9-4-10-22-34)42-32(2)50-52(46(42)54)36-25-13-6-14-26-36/h3-30,47-48H,1-2H3/b43-41-,44-42+
InChIKeySTSONMYZDPCBMO-XAFSAMPKSA-N
XLogP9.85
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 59.85
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

5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one
CID 6843684
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
(4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
CID 136701197
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-[(E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5340726
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-methyl-4-[[2-[2-[[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]phenyl]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one?
The IUPAC name of (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) is (4Z)-5-methyl-4-[[2-[2-[[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]phenyl]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-5-methyl-4-[[2-[2-[[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]phenyl]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-5-methyl-4-[[2-[2-[[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]phenyl]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C(\Nc1ccccc1-c1ccccc1N/C(=C1/C(=O)N(c2ccccc2)N=C1C)c1ccccc1)c1ccccc1.
What is the InChIKey of (4Z)-5-methyl-4-[[2-[2-[[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]phenyl]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one?
The InChIKey is STSONMYZDPCBMO-XAFSAMPKSA-N. The full InChI is InChI=1S/C46H36N6O2/c1-31-41(45(53)51(49-31)35-23-11-5-12-24-35)43(33-19-7-3-8-20-33)47-39-29-17-15-27-37(39)38-28-16-18-30-40(38)48-44(34-21-9-4-10-22-34)42-32(2)50-52(46(42)54)36-25-13-6-14-26-36/h3-30,47-48H,1-2H3/b43-41-,44-42+.
What are the key properties of (4Z)-5-methyl-4-[[2-[2-[[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]phenyl]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one?
(4Z)-5-methyl-4-[[2-[2-[[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]phenyl]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one has a molecular weight of 704.83 g/mol, XLogP of 9.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-methyl-4-[[2-[2-[[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]phenyl]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 6113219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).