2-[(2-iodobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

C13H12IN3O3 — CID 115287967

IUPAC2-[(2-iodobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)c2ccccc2I)C(=O)O)cn1
InChIInChI=1S/C13H12IN3O3/c1-17-7-8(6-15-17)11(13(19)20)16-12(18)9-4-2-3-5-10(9)14/h2-7,11H,1H3,(H,16,18)(H,19,20)
InChIKeyGDBVKXDRDDMADS-UHFFFAOYSA-N
MW385.16 g/mol
LogP1.58
Rot. Bonds4

About 2-[(2-iodobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[(2-iodobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115287967) has the molecular formula C13H12IN3O3 and a molecular weight of 385.16 g/mol. Its IUPAC name is 2-[(2-iodobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[(2-iodobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115287967
Molecular FormulaC13H12IN3O3
Molecular Weight385.16 g/mol
Exact Mass384.99
IUPAC Name2-[(2-iodobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)c2ccccc2I)C(=O)O)cn1
InChIInChI=1S/C13H12IN3O3/c1-17-7-8(6-15-17)11(13(19)20)16-12(18)9-4-2-3-5-10(9)14/h2-7,11H,1H3,(H,16,18)(H,19,20)
InChIKeyGDBVKXDRDDMADS-UHFFFAOYSA-N
XLogP1.58
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.16
LogP ≤ 51.58
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

2-[(2-iodophenyl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289052
2-[(3-bromo-2-fluorobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 107949414
2-[(2,6-dimethylpyridine-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288203
2-[(2,4-dibromobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 107938256
2-[(2-hydroxy-5-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288214
2-[(4-hydroxy-2-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 107670892
2-[(4-hydroxybenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288199
2-[(2-fluoro-5-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288212
2-(1-methylpyrazol-4-yl)-2-(thiophene-3-carbonylamino)acetic acid
CID 113279490
2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115287952
2-[(5-fluoropyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 104638368
2-[(6-chloropyridine-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115287993

Frequently Asked Questions

What is the IUPAC name of 2-[(2-iodobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[(2-iodobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115287967) is 2-[(2-iodobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[(2-iodobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[(2-iodobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is Cn1cc(C(NC(=O)c2ccccc2I)C(=O)O)cn1.
What is the InChIKey of 2-[(2-iodobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is GDBVKXDRDDMADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O3/c1-17-7-8(6-15-17)11(13(19)20)16-12(18)9-4-2-3-5-10(9)14/h2-7,11H,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(2-iodobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[(2-iodobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 385.16 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-iodobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115287967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).