4-iodo-3-methyl-1-propan-2-ylpyrazole

C7H11IN2 — CID 46318306

IUPAC4-iodo-3-methyl-1-propan-2-ylpyrazole
SMILESCc1nn(C(C)C)cc1I
InChIInChI=1S/C7H11IN2/c1-5(2)10-4-7(8)6(3)9-10/h4-5H,1-3H3
InChIKeyZOUBXDOZFBNWCB-UHFFFAOYSA-N
MW250.08 g/mol
LogP2.38
Rot. Bonds1

About 4-iodo-3-methyl-1-propan-2-ylpyrazole

4-iodo-3-methyl-1-propan-2-ylpyrazole (PubChem CID 46318306) has the molecular formula C7H11IN2 and a molecular weight of 250.08 g/mol. Its IUPAC name is 4-iodo-3-methyl-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-iodo-3-methyl-1-propan-2-ylpyrazole
PubChem CID46318306
Molecular FormulaC7H11IN2
Molecular Weight250.08 g/mol
Exact Mass250.00
IUPAC Name4-iodo-3-methyl-1-propan-2-ylpyrazole
SMILESCc1nn(C(C)C)cc1I
InChIInChI=1S/C7H11IN2/c1-5(2)10-4-7(8)6(3)9-10/h4-5H,1-3H3
InChIKeyZOUBXDOZFBNWCB-UHFFFAOYSA-N
XLogP2.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.08
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-methyl-1-propan-2-ylpyrazole?
The IUPAC name of 4-iodo-3-methyl-1-propan-2-ylpyrazole (CID 46318306) is 4-iodo-3-methyl-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-iodo-3-methyl-1-propan-2-ylpyrazole?
The canonical SMILES for 4-iodo-3-methyl-1-propan-2-ylpyrazole is Cc1nn(C(C)C)cc1I.
What is the InChIKey of 4-iodo-3-methyl-1-propan-2-ylpyrazole?
The InChIKey is ZOUBXDOZFBNWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IN2/c1-5(2)10-4-7(8)6(3)9-10/h4-5H,1-3H3.
What are the key properties of 4-iodo-3-methyl-1-propan-2-ylpyrazole?
4-iodo-3-methyl-1-propan-2-ylpyrazole has a molecular weight of 250.08 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-methyl-1-propan-2-ylpyrazole is sourced from PubChem (CID 46318306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).