4-iodo-1-propan-2-yl-5-(propan-2-yloxymethyl)pyrazole

C10H17IN2O — CID 122170988

IUPAC4-iodo-1-propan-2-yl-5-(propan-2-yloxymethyl)pyrazole
SMILESCC(C)OCc1c(I)cnn1C(C)C
InChIInChI=1S/C10H17IN2O/c1-7(2)13-10(6-14-8(3)4)9(11)5-12-13/h5,7-8H,6H2,1-4H3
InChIKeyQOYHYSHRIUQLMD-UHFFFAOYSA-N
MW308.16 g/mol
LogP2.99
Rot. Bonds4

About 4-iodo-1-propan-2-yl-5-(propan-2-yloxymethyl)pyrazole

4-iodo-1-propan-2-yl-5-(propan-2-yloxymethyl)pyrazole (PubChem CID 122170988) has the molecular formula C10H17IN2O and a molecular weight of 308.16 g/mol. Its IUPAC name is 4-iodo-1-propan-2-yl-5-(propan-2-yloxymethyl)pyrazole.

Molecular Properties

Compound Name4-iodo-1-propan-2-yl-5-(propan-2-yloxymethyl)pyrazole
PubChem CID122170988
Molecular FormulaC10H17IN2O
Molecular Weight308.16 g/mol
Exact Mass308.04
IUPAC Name4-iodo-1-propan-2-yl-5-(propan-2-yloxymethyl)pyrazole
SMILESCC(C)OCc1c(I)cnn1C(C)C
InChIInChI=1S/C10H17IN2O/c1-7(2)13-10(6-14-8(3)4)9(11)5-12-13/h5,7-8H,6H2,1-4H3
InChIKeyQOYHYSHRIUQLMD-UHFFFAOYSA-N
XLogP2.99
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 52.99
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-1-propan-2-yl-5-(propan-2-yloxymethyl)pyrazole?
The IUPAC name of 4-iodo-1-propan-2-yl-5-(propan-2-yloxymethyl)pyrazole (CID 122170988) is 4-iodo-1-propan-2-yl-5-(propan-2-yloxymethyl)pyrazole.
What is the SMILES notation for 4-iodo-1-propan-2-yl-5-(propan-2-yloxymethyl)pyrazole?
The canonical SMILES for 4-iodo-1-propan-2-yl-5-(propan-2-yloxymethyl)pyrazole is CC(C)OCc1c(I)cnn1C(C)C.
What is the InChIKey of 4-iodo-1-propan-2-yl-5-(propan-2-yloxymethyl)pyrazole?
The InChIKey is QOYHYSHRIUQLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IN2O/c1-7(2)13-10(6-14-8(3)4)9(11)5-12-13/h5,7-8H,6H2,1-4H3.
What are the key properties of 4-iodo-1-propan-2-yl-5-(propan-2-yloxymethyl)pyrazole?
4-iodo-1-propan-2-yl-5-(propan-2-yloxymethyl)pyrazole has a molecular weight of 308.16 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-propan-2-yl-5-(propan-2-yloxymethyl)pyrazole is sourced from PubChem (CID 122170988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).