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

C19H15ClN2O5 — CID 135677800

IUPAC4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1cc(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc(Cl)c1O
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/h3-9,23H,1-2H3,(H,25,26)/b14-7+
InChIKeyJGPNMRDRBDATOL-VGOFMYFVSA-N
MW386.79 g/mol
LogP3.56
Rot. Bonds4

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

4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 135677800) 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-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID135677800
Molecular FormulaC19H15ClN2O5
Molecular Weight386.79 g/mol
Exact Mass386.07
IUPAC Name4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1cc(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc(Cl)c1O
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/h3-9,23H,1-2H3,(H,25,26)/b14-7+
InChIKeyJGPNMRDRBDATOL-VGOFMYFVSA-N
XLogP3.56
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 135677800) is 4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc(Cl)c1O.
What is the InChIKey of 4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is JGPNMRDRBDATOL-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/h3-9,23H,1-2H3,(H,25,26)/b14-7+.
What are the key properties of 4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 386.79 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 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-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 135677800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).