2-(2-chloro-4-iodoanilino)-5-fluoro-4-pyrazol-1-ylbenzoic acid

C16H10ClFIN3O2 — CID 139878764

IUPAC2-(2-chloro-4-iodoanilino)-5-fluoro-4-pyrazol-1-ylbenzoic acid
SMILESO=C(O)c1cc(F)c(-n2cccn2)cc1Nc1ccc(I)cc1Cl
InChIInChI=1S/C16H10ClFIN3O2/c17-11-6-9(19)2-3-13(11)21-14-8-15(22-5-1-4-20-22)12(18)7-10(14)16(23)24/h1-8,21H,(H,23,24)
InChIKeyOHFUEOPRDXQOOB-UHFFFAOYSA-N
MW457.63 g/mol
LogP4.71
Rot. Bonds4

About 2-(2-chloro-4-iodoanilino)-5-fluoro-4-pyrazol-1-ylbenzoic acid

2-(2-chloro-4-iodoanilino)-5-fluoro-4-pyrazol-1-ylbenzoic acid (PubChem CID 139878764) has the molecular formula C16H10ClFIN3O2 and a molecular weight of 457.63 g/mol. Its IUPAC name is 2-(2-chloro-4-iodoanilino)-5-fluoro-4-pyrazol-1-ylbenzoic acid.

Molecular Properties

Compound Name2-(2-chloro-4-iodoanilino)-5-fluoro-4-pyrazol-1-ylbenzoic acid
PubChem CID139878764
Molecular FormulaC16H10ClFIN3O2
Molecular Weight457.63 g/mol
Exact Mass456.95
IUPAC Name2-(2-chloro-4-iodoanilino)-5-fluoro-4-pyrazol-1-ylbenzoic acid
SMILESO=C(O)c1cc(F)c(-n2cccn2)cc1Nc1ccc(I)cc1Cl
InChIInChI=1S/C16H10ClFIN3O2/c17-11-6-9(19)2-3-13(11)21-14-8-15(22-5-1-4-20-22)12(18)7-10(14)16(23)24/h1-8,21H,(H,23,24)
InChIKeyOHFUEOPRDXQOOB-UHFFFAOYSA-N
XLogP4.71
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-(2-chloro-4-iodoanilino)-5-fluoro-4-pyrazol-1-ylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chloro-4-iodoanilino)-5-fluoro-N-hydroxy-4-imidazol-1-ylbenzamide
CID 139878858
4-fluoro-N-hydroxy-2-(4-iodoanilino)-5-pyrazol-1-ylbenzamide
CID 139878965
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide
CID 139878765
N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide
CID 139878974
5-bromo-N-hydroxy-2-(4-iodo-2-methylanilino)-4-pyrazol-1-ylbenzamide
CID 139878898
5-bromo-2-(2-chloro-4-iodoanilino)-N-hydroxy-4-imidazol-1-ylbenzamide
CID 139878855
3-amino-2-(2-chloro-4-iodoanilino)benzoic acid
CID 107607626
4-anilino-2-(2-chloro-4-iodoanilino)-3,5-difluoro-N-hydroxybenzamide
CID 18678035
4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid
CID 107607122
1-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 107605953
2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
CID 22285949
methyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate
CID 107607620

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-iodoanilino)-5-fluoro-4-pyrazol-1-ylbenzoic acid?
The IUPAC name of 2-(2-chloro-4-iodoanilino)-5-fluoro-4-pyrazol-1-ylbenzoic acid (CID 139878764) is 2-(2-chloro-4-iodoanilino)-5-fluoro-4-pyrazol-1-ylbenzoic acid.
What is the SMILES notation for 2-(2-chloro-4-iodoanilino)-5-fluoro-4-pyrazol-1-ylbenzoic acid?
The canonical SMILES for 2-(2-chloro-4-iodoanilino)-5-fluoro-4-pyrazol-1-ylbenzoic acid is O=C(O)c1cc(F)c(-n2cccn2)cc1Nc1ccc(I)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-iodoanilino)-5-fluoro-4-pyrazol-1-ylbenzoic acid?
The InChIKey is OHFUEOPRDXQOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFIN3O2/c17-11-6-9(19)2-3-13(11)21-14-8-15(22-5-1-4-20-22)12(18)7-10(14)16(23)24/h1-8,21H,(H,23,24).
What are the key properties of 2-(2-chloro-4-iodoanilino)-5-fluoro-4-pyrazol-1-ylbenzoic acid?
2-(2-chloro-4-iodoanilino)-5-fluoro-4-pyrazol-1-ylbenzoic acid has a molecular weight of 457.63 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-iodoanilino)-5-fluoro-4-pyrazol-1-ylbenzoic acid is sourced from PubChem (CID 139878764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).