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

C26H21BrN2O5 — CID 19655784

IUPAC3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C26H21BrN2O5/c1-16-21(25(30)29(28-16)20-10-6-9-19(14-20)26(31)32)11-18-12-22(27)24(23(13-18)33-2)34-15-17-7-4-3-5-8-17/h3-14H,15H2,1-2H3,(H,31,32)/b21-11-
InChIKeyKDVBJJKWWUYDIZ-NHDPSOOVSA-N
MW521.37 g/mol
LogP5.54
Rot. Bonds7

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

3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 19655784) has the molecular formula C26H21BrN2O5 and a molecular weight of 521.37 g/mol. Its IUPAC name is 3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID19655784
Molecular FormulaC26H21BrN2O5
Molecular Weight521.37 g/mol
Exact Mass520.06
IUPAC Name3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C26H21BrN2O5/c1-16-21(25(30)29(28-16)20-10-6-9-19(14-20)26(31)32)11-18-12-22(27)24(23(13-18)33-2)34-15-17-7-4-3-5-8-17/h3-14H,15H2,1-2H3,(H,31,32)/b21-11-
InChIKeyKDVBJJKWWUYDIZ-NHDPSOOVSA-N
XLogP5.54
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.37
LogP ≤ 55.54
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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Related Compounds

4-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 5346783
3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3953129
3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71833380
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 6534572
4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19655728
4-[[2,4-dibromo-6-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126079307
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 99889666
3-[5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3493425
3-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50887414
(4E)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 50872813
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 19655784) is 3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is KDVBJJKWWUYDIZ-NHDPSOOVSA-N. The full InChI is InChI=1S/C26H21BrN2O5/c1-16-21(25(30)29(28-16)20-10-6-9-19(14-20)26(31)32)11-18-12-22(27)24(23(13-18)33-2)34-15-17-7-4-3-5-8-17/h3-14H,15H2,1-2H3,(H,31,32)/b21-11-.
What are the key properties of 3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 521.37 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 19655784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).