5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid

C12H11ClIN3O2 — CID 107635370

IUPAC5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNc1ccc(Cl)cc1I
InChIInChI=1S/C12H11ClIN3O2/c1-17-11(8(5-16-17)12(18)19)6-15-10-3-2-7(13)4-9(10)14/h2-5,15H,6H2,1H3,(H,18,19)
InChIKeyODFCAGRWDRYUTG-UHFFFAOYSA-N
MW391.60 g/mol
LogP2.99
Rot. Bonds4

About 5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 107635370) has the molecular formula C12H11ClIN3O2 and a molecular weight of 391.60 g/mol. Its IUPAC name is 5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID107635370
Molecular FormulaC12H11ClIN3O2
Molecular Weight391.60 g/mol
Exact Mass390.96
IUPAC Name5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNc1ccc(Cl)cc1I
InChIInChI=1S/C12H11ClIN3O2/c1-17-11(8(5-16-17)12(18)19)6-15-10-3-2-7(13)4-9(10)14/h2-5,15H,6H2,1H3,(H,18,19)
InChIKeyODFCAGRWDRYUTG-UHFFFAOYSA-N
XLogP2.99
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-chloro-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630778
5-[(2,4-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630662
5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630591
5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630697
5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630563
5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103479174
5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630567
5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631450
1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid
CID 116631314
5-[(2,6-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630738
5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631673
5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631557

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid (CID 107635370) is 5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CNc1ccc(Cl)cc1I.
What is the InChIKey of 5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is ODFCAGRWDRYUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClIN3O2/c1-17-11(8(5-16-17)12(18)19)6-15-10-3-2-7(13)4-9(10)14/h2-5,15H,6H2,1H3,(H,18,19).
What are the key properties of 5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 391.60 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 107635370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).