4-iodo-5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazole

C9H14IN3 — CID 90382918

IUPAC4-iodo-5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazole
SMILESCc1c(I)cnn1C1CCN(C)C1
InChIInChI=1S/C9H14IN3/c1-7-9(10)5-11-13(7)8-3-4-12(2)6-8/h5,8H,3-4,6H2,1-2H3
InChIKeyMVVXTGJIGBNCGO-UHFFFAOYSA-N
MW291.14 g/mol
LogP1.67
Rot. Bonds1

About 4-iodo-5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazole

4-iodo-5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazole (PubChem CID 90382918) has the molecular formula C9H14IN3 and a molecular weight of 291.14 g/mol. Its IUPAC name is 4-iodo-5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazole.

Molecular Properties

Compound Name4-iodo-5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazole
PubChem CID90382918
Molecular FormulaC9H14IN3
Molecular Weight291.14 g/mol
Exact Mass291.02
IUPAC Name4-iodo-5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazole
SMILESCc1c(I)cnn1C1CCN(C)C1
InChIInChI=1S/C9H14IN3/c1-7-9(10)5-11-13(7)8-3-4-12(2)6-8/h5,8H,3-4,6H2,1-2H3
InChIKeyMVVXTGJIGBNCGO-UHFFFAOYSA-N
XLogP1.67
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 51.67
H-Bond Donors ≤ 50
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 4-iodo-5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazole?
The IUPAC name of 4-iodo-5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazole (CID 90382918) is 4-iodo-5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazole.
What is the SMILES notation for 4-iodo-5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazole?
The canonical SMILES for 4-iodo-5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazole is Cc1c(I)cnn1C1CCN(C)C1.
What is the InChIKey of 4-iodo-5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazole?
The InChIKey is MVVXTGJIGBNCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3/c1-7-9(10)5-11-13(7)8-3-4-12(2)6-8/h5,8H,3-4,6H2,1-2H3.
What are the key properties of 4-iodo-5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazole?
4-iodo-5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazole has a molecular weight of 291.14 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazole is sourced from PubChem (CID 90382918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).