2-[4-[(5-bromo-2-iodobenzoyl)amino]pyrazol-1-yl]acetic acid

C12H9BrIN3O3 — CID 61017341

IUPAC2-[4-[(5-bromo-2-iodobenzoyl)amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)c2cc(Br)ccc2I)cn1
InChIInChI=1S/C12H9BrIN3O3/c13-7-1-2-10(14)9(3-7)12(20)16-8-4-15-17(5-8)6-11(18)19/h1-5H,6H2,(H,16,20)(H,18,19)
InChIKeyOAFHFZGIVMKNDU-UHFFFAOYSA-N
MW450.03 g/mol
LogP2.59
Rot. Bonds4

About 2-[4-[(5-bromo-2-iodobenzoyl)amino]pyrazol-1-yl]acetic acid

2-[4-[(5-bromo-2-iodobenzoyl)amino]pyrazol-1-yl]acetic acid (PubChem CID 61017341) has the molecular formula C12H9BrIN3O3 and a molecular weight of 450.03 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2-iodobenzoyl)amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-bromo-2-iodobenzoyl)amino]pyrazol-1-yl]acetic acid
PubChem CID61017341
Molecular FormulaC12H9BrIN3O3
Molecular Weight450.03 g/mol
Exact Mass448.89
IUPAC Name2-[4-[(5-bromo-2-iodobenzoyl)amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)c2cc(Br)ccc2I)cn1
InChIInChI=1S/C12H9BrIN3O3/c13-7-1-2-10(14)9(3-7)12(20)16-8-4-15-17(5-8)6-11(18)19/h1-5H,6H2,(H,16,20)(H,18,19)
InChIKeyOAFHFZGIVMKNDU-UHFFFAOYSA-N
XLogP2.59
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.03
LogP ≤ 52.59
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

N-(1-benzylpyrazol-4-yl)-5-bromo-2-iodobenzamide
CID 55983138
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-4-bromo-2-hydroxybenzamide
CID 47466044
2-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid
CID 66525084
5-bromo-2-iodo-N-(5-iodo-2-pyridinyl)benzamide
CID 114033128
2-[4-[(5-ethyl-1-methylpyrazole-4-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 138002036
2-[4-(propanoylamino)pyrazol-1-yl]acetic acid
CID 61018204
2-[4-(1H-pyrrole-2-carbonylamino)pyrazol-1-yl]acetic acid
CID 61018085
2-[4-[(2,6-dibromophenyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 107601737
2-iodo-N-[1-(2-phenylethyl)pyrazol-4-yl]benzamide
CID 95744832
2-[4-(1H-indole-4-carbonylamino)pyrazol-1-yl]acetic acid
CID 61018899
5-bromo-2-iodo-N-(3-iodophenyl)benzamide
CID 103600021
2-[4-[(1-ethylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500808

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2-iodobenzoyl)amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(5-bromo-2-iodobenzoyl)amino]pyrazol-1-yl]acetic acid (CID 61017341) is 2-[4-[(5-bromo-2-iodobenzoyl)amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-bromo-2-iodobenzoyl)amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-bromo-2-iodobenzoyl)amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(NC(=O)c2cc(Br)ccc2I)cn1.
What is the InChIKey of 2-[4-[(5-bromo-2-iodobenzoyl)amino]pyrazol-1-yl]acetic acid?
The InChIKey is OAFHFZGIVMKNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrIN3O3/c13-7-1-2-10(14)9(3-7)12(20)16-8-4-15-17(5-8)6-11(18)19/h1-5H,6H2,(H,16,20)(H,18,19).
What are the key properties of 2-[4-[(5-bromo-2-iodobenzoyl)amino]pyrazol-1-yl]acetic acid?
2-[4-[(5-bromo-2-iodobenzoyl)amino]pyrazol-1-yl]acetic acid has a molecular weight of 450.03 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2-iodobenzoyl)amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 61017341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).