5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid

C18H12BrClN2O3 — CID 98438046

IUPAC5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
SMILESCC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C/c1ccc(Br)cc1
InChIInChI=1S/C18H12BrClN2O3/c1-10-14(8-11-2-4-12(19)5-3-11)17(23)22(21-10)13-6-7-16(20)15(9-13)18(24)25/h2-9H,1H3,(H,24,25)/b14-8+
InChIKeyOLNNACFJQWIAQB-RIYZIHGNSA-N
MW419.66 g/mol
LogP4.61
Rot. Bonds3

About 5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid

5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid (PubChem CID 98438046) has the molecular formula C18H12BrClN2O3 and a molecular weight of 419.66 g/mol. Its IUPAC name is 5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
PubChem CID98438046
Molecular FormulaC18H12BrClN2O3
Molecular Weight419.66 g/mol
Exact Mass417.97
IUPAC Name5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
SMILESCC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C/c1ccc(Br)cc1
InChIInChI=1S/C18H12BrClN2O3/c1-10-14(8-11-2-4-12(19)5-3-11)17(23)22(21-10)13-6-7-16(20)15(9-13)18(24)25/h2-9H,1H3,(H,24,25)/b14-8+
InChIKeyOLNNACFJQWIAQB-RIYZIHGNSA-N
XLogP4.61
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.66
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 5290436
2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1219874
2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98194963
2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50886767
2-chloro-5-[(4E)-4-[(2-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135615657
2-chloro-5-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5428636
5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
CID 50886744
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307
2-chloro-5-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 97465870
2-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1105572
4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7256414
2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 3922172

Frequently Asked Questions

What is the IUPAC name of 5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid (CID 98438046) is 5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid is CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C/c1ccc(Br)cc1.
What is the InChIKey of 5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid?
The InChIKey is OLNNACFJQWIAQB-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H12BrClN2O3/c1-10-14(8-11-2-4-12(19)5-3-11)17(23)22(21-10)13-6-7-16(20)15(9-13)18(24)25/h2-9H,1H3,(H,24,25)/b14-8+.
What are the key properties of 5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid?
5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid has a molecular weight of 419.66 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 98438046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).