5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid

C11H8IN3O3 — CID 63111258

IUPAC5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid
SMILESO=C(Nc1ccc(I)cc1C(=O)O)c1ccn[nH]1
InChIInChI=1S/C11H8IN3O3/c12-6-1-2-8(7(5-6)11(17)18)14-10(16)9-3-4-13-15-9/h1-5H,(H,13,15)(H,14,16)(H,17,18)
InChIKeyGDDNQESVTMMJLH-UHFFFAOYSA-N
MW357.11 g/mol
LogP1.96
Rot. Bonds3

About 5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid

5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid (PubChem CID 63111258) has the molecular formula C11H8IN3O3 and a molecular weight of 357.11 g/mol. Its IUPAC name is 5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid.

Molecular Properties

Compound Name5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid
PubChem CID63111258
Molecular FormulaC11H8IN3O3
Molecular Weight357.11 g/mol
Exact Mass356.96
IUPAC Name5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid
SMILESO=C(Nc1ccc(I)cc1C(=O)O)c1ccn[nH]1
InChIInChI=1S/C11H8IN3O3/c12-6-1-2-8(7(5-6)11(17)18)14-10(16)9-3-4-13-15-9/h1-5H,(H,13,15)(H,14,16)(H,17,18)
InChIKeyGDDNQESVTMMJLH-UHFFFAOYSA-N
XLogP1.96
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.11
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(1H-pyrazole-5-carbonylamino)benzoic acid
CID 63116138
5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 63652241
2-methyl-3-(1H-pyrazole-5-carbonylamino)benzoic acid
CID 60778421
2-fluoro-5-(1H-pyrazole-5-carbonylamino)benzoic acid
CID 54920900
N-phenyl-1H-pyrazole-5-carboxamide
CID 680935
N-(4-bromo-2-carbamothioylphenyl)-1H-pyrazole-5-carboxamide
CID 82704410
2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-iodobenzoic acid
CID 63111547
N-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 68952080
2-[(3-hydroxypyridine-4-carbonyl)amino]-5-iodobenzoic acid
CID 81445870
N-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 63078720
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
N-(4-fluoro-2-methylphenyl)-1H-pyrazole-5-carboxamide
CID 47177432

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid?
The IUPAC name of 5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid (CID 63111258) is 5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid.
What is the SMILES notation for 5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid?
The canonical SMILES for 5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid is O=C(Nc1ccc(I)cc1C(=O)O)c1ccn[nH]1.
What is the InChIKey of 5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid?
The InChIKey is GDDNQESVTMMJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8IN3O3/c12-6-1-2-8(7(5-6)11(17)18)14-10(16)9-3-4-13-15-9/h1-5H,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid?
5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid has a molecular weight of 357.11 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid is sourced from PubChem (CID 63111258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).