N-(4-iodo-1-methyl-3-phenylpyrazol-5-yl)acetamide

C12H12IN3O — CID 86717324

IUPACN-(4-iodo-1-methyl-3-phenylpyrazol-5-yl)acetamide
SMILESCC(=O)Nc1c(I)c(-c2ccccc2)nn1C
InChIInChI=1S/C12H12IN3O/c1-8(17)14-12-10(13)11(15-16(12)2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,14,17)
InChIKeyIQBXYVFUZRNPEM-UHFFFAOYSA-N
MW341.15 g/mol
LogP2.65
Rot. Bonds2

About N-(4-iodo-1-methyl-3-phenylpyrazol-5-yl)acetamide

N-(4-iodo-1-methyl-3-phenylpyrazol-5-yl)acetamide (PubChem CID 86717324) has the molecular formula C12H12IN3O and a molecular weight of 341.15 g/mol. Its IUPAC name is N-(4-iodo-1-methyl-3-phenylpyrazol-5-yl)acetamide.

Molecular Properties

Compound NameN-(4-iodo-1-methyl-3-phenylpyrazol-5-yl)acetamide
PubChem CID86717324
Molecular FormulaC12H12IN3O
Molecular Weight341.15 g/mol
Exact Mass341.00
IUPAC NameN-(4-iodo-1-methyl-3-phenylpyrazol-5-yl)acetamide
SMILESCC(=O)Nc1c(I)c(-c2ccccc2)nn1C
InChIInChI=1S/C12H12IN3O/c1-8(17)14-12-10(13)11(15-16(12)2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,14,17)
InChIKeyIQBXYVFUZRNPEM-UHFFFAOYSA-N
XLogP2.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-1-methyl-3-phenylpyrazol-5-yl)acetamide?
The IUPAC name of N-(4-iodo-1-methyl-3-phenylpyrazol-5-yl)acetamide (CID 86717324) is N-(4-iodo-1-methyl-3-phenylpyrazol-5-yl)acetamide.
What is the SMILES notation for N-(4-iodo-1-methyl-3-phenylpyrazol-5-yl)acetamide?
The canonical SMILES for N-(4-iodo-1-methyl-3-phenylpyrazol-5-yl)acetamide is CC(=O)Nc1c(I)c(-c2ccccc2)nn1C.
What is the InChIKey of N-(4-iodo-1-methyl-3-phenylpyrazol-5-yl)acetamide?
The InChIKey is IQBXYVFUZRNPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O/c1-8(17)14-12-10(13)11(15-16(12)2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,14,17).
What are the key properties of N-(4-iodo-1-methyl-3-phenylpyrazol-5-yl)acetamide?
N-(4-iodo-1-methyl-3-phenylpyrazol-5-yl)acetamide has a molecular weight of 341.15 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-1-methyl-3-phenylpyrazol-5-yl)acetamide is sourced from PubChem (CID 86717324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).