3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C21H20N2O5 — CID 19578266

IUPAC3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCCOc1ccc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc1OC
InChIInChI=1S/C21H20N2O5/c1-4-28-18-9-8-14(11-19(18)27-3)10-17-13(2)22-23(20(17)24)16-7-5-6-15(12-16)21(25)26/h5-12H,4H2,1-3H3,(H,25,26)/b17-10-
InChIKeyJWNBZZUWWUPJKC-YVLHZVERSA-N
MW380.40 g/mol
LogP3.60
Rot. Bonds6

About 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 19578266) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID19578266
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCCOc1ccc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc1OC
InChIInChI=1S/C21H20N2O5/c1-4-28-18-9-8-14(11-19(18)27-3)10-17-13(2)22-23(20(17)24)16-7-5-6-15(12-16)21(25)26/h5-12H,4H2,1-3H3,(H,25,26)/b17-10-
InChIKeyJWNBZZUWWUPJKC-YVLHZVERSA-N
XLogP3.60
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
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 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 19578266) is 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CCOc1ccc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc1OC.
What is the InChIKey of 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is JWNBZZUWWUPJKC-YVLHZVERSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-4-28-18-9-8-14(11-19(18)27-3)10-17-13(2)22-23(20(17)24)16-7-5-6-15(12-16)21(25)26/h5-12H,4H2,1-3H3,(H,25,26)/b17-10-.
What are the key properties of 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 380.40 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 19578266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).