N-(4-iodo-1-propan-2-ylpyrazol-3-yl)-3-methylbut-2-enamide

C11H16IN3O — CID 166374412

IUPACN-(4-iodo-1-propan-2-ylpyrazol-3-yl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1nn(C(C)C)cc1I
InChIInChI=1S/C11H16IN3O/c1-7(2)5-10(16)13-11-9(12)6-15(14-11)8(3)4/h5-6,8H,1-4H3,(H,13,14,16)
InChIKeyYNJMLXHNUJVGSB-UHFFFAOYSA-N
MW333.17 g/mol
LogP2.97
Rot. Bonds3

About N-(4-iodo-1-propan-2-ylpyrazol-3-yl)-3-methylbut-2-enamide

N-(4-iodo-1-propan-2-ylpyrazol-3-yl)-3-methylbut-2-enamide (PubChem CID 166374412) has the molecular formula C11H16IN3O and a molecular weight of 333.17 g/mol. Its IUPAC name is N-(4-iodo-1-propan-2-ylpyrazol-3-yl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(4-iodo-1-propan-2-ylpyrazol-3-yl)-3-methylbut-2-enamide
PubChem CID166374412
Molecular FormulaC11H16IN3O
Molecular Weight333.17 g/mol
Exact Mass333.03
IUPAC NameN-(4-iodo-1-propan-2-ylpyrazol-3-yl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1nn(C(C)C)cc1I
InChIInChI=1S/C11H16IN3O/c1-7(2)5-10(16)13-11-9(12)6-15(14-11)8(3)4/h5-6,8H,1-4H3,(H,13,14,16)
InChIKeyYNJMLXHNUJVGSB-UHFFFAOYSA-N
XLogP2.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-1-propan-2-ylpyrazol-3-yl)-3-methylbut-2-enamide?
The IUPAC name of N-(4-iodo-1-propan-2-ylpyrazol-3-yl)-3-methylbut-2-enamide (CID 166374412) is N-(4-iodo-1-propan-2-ylpyrazol-3-yl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(4-iodo-1-propan-2-ylpyrazol-3-yl)-3-methylbut-2-enamide?
The canonical SMILES for N-(4-iodo-1-propan-2-ylpyrazol-3-yl)-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1nn(C(C)C)cc1I.
What is the InChIKey of N-(4-iodo-1-propan-2-ylpyrazol-3-yl)-3-methylbut-2-enamide?
The InChIKey is YNJMLXHNUJVGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O/c1-7(2)5-10(16)13-11-9(12)6-15(14-11)8(3)4/h5-6,8H,1-4H3,(H,13,14,16).
What are the key properties of N-(4-iodo-1-propan-2-ylpyrazol-3-yl)-3-methylbut-2-enamide?
N-(4-iodo-1-propan-2-ylpyrazol-3-yl)-3-methylbut-2-enamide has a molecular weight of 333.17 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-1-propan-2-ylpyrazol-3-yl)-3-methylbut-2-enamide is sourced from PubChem (CID 166374412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).