2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one

C19H17ClN2O3 — CID 1307403

IUPAC2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCCOc1cc(C=C2C(=O)N(c3ccccc3Cl)N=C2C)ccc1O
InChIInChI=1S/C19H17ClN2O3/c1-3-25-18-11-13(8-9-17(18)23)10-14-12(2)21-22(19(14)24)16-7-5-4-6-15(16)20/h4-11,23H,3H2,1-2H3
InChIKeyNXYBFXPLDMTKDC-UHFFFAOYSA-N
MW356.81 g/mol
LogP4.25
Rot. Bonds4

About 2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one

2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 1307403) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID1307403
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCCOc1cc(C=C2C(=O)N(c3ccccc3Cl)N=C2C)ccc1O
InChIInChI=1S/C19H17ClN2O3/c1-3-25-18-11-13(8-9-17(18)23)10-14-12(2)21-22(19(14)24)16-7-5-4-6-15(16)20/h4-11,23H,3H2,1-2H3
InChIKeyNXYBFXPLDMTKDC-UHFFFAOYSA-N
XLogP4.25
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1317545
3-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1022872
(4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 56691548
4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4177246
2-[4-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 5432402
(4E)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chlorophenyl)-5-methylpyrazol-3-one
CID 135810486
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
(5Z)-3-(2-chlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1387054
[2-ethoxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate
CID 2869493
4-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3441903
ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 21213067
[4-[[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] acetate
CID 3111750

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of 2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one (CID 1307403) is 2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for 2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for 2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one is CCOc1cc(C=C2C(=O)N(c3ccccc3Cl)N=C2C)ccc1O.
What is the InChIKey of 2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is NXYBFXPLDMTKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-3-25-18-11-13(8-9-17(18)23)10-14-12(2)21-22(19(14)24)16-7-5-4-6-15(16)20/h4-11,23H,3H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one?
2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 356.81 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 1307403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).