(4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one

C26H21ClN2O2 — CID 136701197

IUPAC(4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C(\C=C/c1cc(Cl)ccc1O)c1ccc(C)cc1
InChIInChI=1S/C26H21ClN2O2/c1-17-8-10-19(11-9-17)23(14-12-20-16-21(27)13-15-24(20)30)25-18(2)28-29(26(25)31)22-6-4-3-5-7-22/h3-16,30H,1-2H3/b14-12-,25-23+
InChIKeyGTCRVSFIFHERSR-DDTDMLJBSA-N
MW428.92 g/mol
LogP6.24
Rot. Bonds4

About (4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 136701197) has the molecular formula C26H21ClN2O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is (4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID136701197
Molecular FormulaC26H21ClN2O2
Molecular Weight428.92 g/mol
Exact Mass428.13
IUPAC Name(4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C(\C=C/c1cc(Cl)ccc1O)c1ccc(C)cc1
InChIInChI=1S/C26H21ClN2O2/c1-17-8-10-19(11-9-17)23(14-12-20-16-21(27)13-15-24(20)30)25-18(2)28-29(26(25)31)22-6-4-3-5-7-22/h3-16,30H,1-2H3/b14-12-,25-23+
InChIKeyGTCRVSFIFHERSR-DDTDMLJBSA-N
XLogP6.24
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
CID 23850513
(4Z)-5-methyl-4-(4-methyl-1-phenylpent-2-enylidene)-2-phenylpyrazol-3-one
CID 59033998
(4E)-4-[(Z)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
CID 92948116
(4E)-4-[(E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5340726
(E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 44632190
5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one
CID 6843684
(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
(4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one
CID 177488146
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135603200
2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 7165944
(4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6040723

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one (CID 136701197) is (4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C(\C=C/c1cc(Cl)ccc1O)c1ccc(C)cc1.
What is the InChIKey of (4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is GTCRVSFIFHERSR-DDTDMLJBSA-N. The full InChI is InChI=1S/C26H21ClN2O2/c1-17-8-10-19(11-9-17)23(14-12-20-16-21(27)13-15-24(20)30)25-18(2)28-29(26(25)31)22-6-4-3-5-7-22/h3-16,30H,1-2H3/b14-12-,25-23+.
What are the key properties of (4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 428.92 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 136701197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).