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

C24H26N2O5 — CID 66559666

IUPAC3-[(4Z)-4-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCCCCCOc1ccc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc1OC
InChIInChI=1S/C24H26N2O5/c1-4-5-6-12-31-21-11-10-17(14-22(21)30-3)13-20-16(2)25-26(23(20)27)19-9-7-8-18(15-19)24(28)29/h7-11,13-15H,4-6,12H2,1-3H3,(H,28,29)/b20-13-
InChIKeyILPUQMCXWRWXRM-MOSHPQCFSA-N
MW422.48 g/mol
LogP4.77
Rot. Bonds9

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

3-[(4Z)-4-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 66559666) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-[(4Z)-4-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID66559666
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name3-[(4Z)-4-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCCCCCOc1ccc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc1OC
InChIInChI=1S/C24H26N2O5/c1-4-5-6-12-31-21-11-10-17(14-22(21)30-3)13-20-16(2)25-26(23(20)27)19-9-7-8-18(15-19)24(28)29/h7-11,13-15H,4-6,12H2,1-3H3,(H,28,29)/b20-13-
InChIKeyILPUQMCXWRWXRM-MOSHPQCFSA-N
XLogP4.77
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.77
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': 'Aliphatic_long_chain', '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-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-4-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 66559666) is 3-[(4Z)-4-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-4-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-4-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CCCCCOc1ccc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc1OC.
What is the InChIKey of 3-[(4Z)-4-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is ILPUQMCXWRWXRM-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-4-5-6-12-31-21-11-10-17(14-22(21)30-3)13-20-16(2)25-26(23(20)27)19-9-7-8-18(15-19)24(28)29/h7-11,13-15H,4-6,12H2,1-3H3,(H,28,29)/b20-13-.
What are the key properties of 3-[(4Z)-4-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
3-[(4Z)-4-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 422.48 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 66559666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).