3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C25H19BrN2O4 — CID 71833380

IUPAC3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)C1=Cc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C25H19BrN2O4/c1-16-22(24(29)28(27-16)21-9-5-8-18(13-21)25(30)31)14-19-12-20(26)10-11-23(19)32-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,30,31)
InChIKeyQGFKRBXKIWNSFM-UHFFFAOYSA-N
MW491.34 g/mol
LogP5.53
Rot. Bonds6

About 3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 71833380) has the molecular formula C25H19BrN2O4 and a molecular weight of 491.34 g/mol. Its IUPAC name is 3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID71833380
Molecular FormulaC25H19BrN2O4
Molecular Weight491.34 g/mol
Exact Mass490.05
IUPAC Name3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)C1=Cc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C25H19BrN2O4/c1-16-22(24(29)28(27-16)21-9-5-8-18(13-21)25(30)31)14-19-12-20(26)10-11-23(19)32-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,30,31)
InChIKeyQGFKRBXKIWNSFM-UHFFFAOYSA-N
XLogP5.53
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.34
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[4-bromo-2-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid
CID 1010871
3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19655784
4-[[2,4-dibromo-6-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126079307
4-[(5-bromo-2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1366980
(4E)-5-methyl-2-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 44665480
3-[(4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
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3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
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4-[[5-bromo-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3877997
5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
CID 50886744
(4E)-4-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126044995
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
3-[(4E)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 71833380) is 3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CC1=NN(c2cccc(C(=O)O)c2)C(=O)C1=Cc1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of 3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is QGFKRBXKIWNSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O4/c1-16-22(24(29)28(27-16)21-9-5-8-18(13-21)25(30)31)14-19-12-20(26)10-11-23(19)32-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,30,31).
What are the key properties of 3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 491.34 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 71833380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).