4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid

C19H15ClN2O5 — CID 2273161

IUPAC4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
SMILESC=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)/c1=C/c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C19H15ClN2O5/c1-10-14(7-11-8-15(20)17(23)16(9-11)27-2)18(24)22(21-10)13-5-3-12(4-6-13)19(25)26/h3-9,21,23H,1H2,2H3,(H,25,26)/b14-7+
InChIKeyBIPZYYZNKTZHDG-VGOFMYFVSA-N
MW386.79 g/mol
LogP1.47
Rot. Bonds4

About 4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid

4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid (PubChem CID 2273161) has the molecular formula C19H15ClN2O5 and a molecular weight of 386.79 g/mol. Its IUPAC name is 4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
PubChem CID2273161
Molecular FormulaC19H15ClN2O5
Molecular Weight386.79 g/mol
Exact Mass386.07
IUPAC Name4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
SMILESC=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)/c1=C/c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C19H15ClN2O5/c1-10-14(7-11-8-15(20)17(23)16(9-11)27-2)18(24)22(21-10)13-5-3-12(4-6-13)19(25)26/h3-9,21,23H,1H2,2H3,(H,25,26)/b14-7+
InChIKeyBIPZYYZNKTZHDG-VGOFMYFVSA-N
XLogP1.47
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2262584
2-methoxy-5-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 2180854
[4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 2255763
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2184287
4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2173818
4-[(4E)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2294240
4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate
CID 2295756
3-[4-[(4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 3531655
4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2173454
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 91505289
4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2295754
(4Z)-2-(4-chlorophenyl)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-5-methylidenepyrazolidin-3-one
CID 2293570

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid (CID 2273161) is 4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid is C=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)/c1=C/c1cc(Cl)c(O)c(OC)c1.
What is the InChIKey of 4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The InChIKey is BIPZYYZNKTZHDG-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H15ClN2O5/c1-10-14(7-11-8-15(20)17(23)16(9-11)27-2)18(24)22(21-10)13-5-3-12(4-6-13)19(25)26/h3-9,21,23H,1H2,2H3,(H,25,26)/b14-7+.
What are the key properties of 4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid has a molecular weight of 386.79 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid is sourced from PubChem (CID 2273161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).