2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C18H12ClIN2O3 — CID 50886767

IUPAC2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1cccc(I)c1
InChIInChI=1S/C18H12ClIN2O3/c1-10-14(8-11-3-2-4-12(20)7-11)17(23)22(21-10)13-5-6-16(19)15(9-13)18(24)25/h2-9H,1H3,(H,24,25)/b14-8-
InChIKeyHOFGKWRFWQAZJL-ZSOIEALJSA-N
MW466.66 g/mol
LogP4.45
Rot. Bonds3

About 2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 50886767) has the molecular formula C18H12ClIN2O3 and a molecular weight of 466.66 g/mol. Its IUPAC name is 2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID50886767
Molecular FormulaC18H12ClIN2O3
Molecular Weight466.66 g/mol
Exact Mass465.96
IUPAC Name2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1cccc(I)c1
InChIInChI=1S/C18H12ClIN2O3/c1-10-14(8-11-3-2-4-12(20)7-11)17(23)22(21-10)13-5-6-16(19)15(9-13)18(24)25/h2-9H,1H3,(H,24,25)/b14-8-
InChIKeyHOFGKWRFWQAZJL-ZSOIEALJSA-N
XLogP4.45
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.66
LogP ≤ 54.45
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6533659
5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
CID 98438046
2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98194963
2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 5290436
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
2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid
CID 97465873
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307
2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid
CID 1316026
2-chloro-5-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 97465870
2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7115472
2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1219874

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 50886767) is 2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1cccc(I)c1.
What is the InChIKey of 2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is HOFGKWRFWQAZJL-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H12ClIN2O3/c1-10-14(8-11-3-2-4-12(20)7-11)17(23)22(21-10)13-5-6-16(19)15(9-13)18(24)25/h2-9H,1H3,(H,24,25)/b14-8-.
What are the key properties of 2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 466.66 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 50886767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).