4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole

C9H15IN2O — CID 79785419

IUPAC4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole
SMILESCOCCCn1nc(C)c(I)c1C
InChIInChI=1S/C9H15IN2O/c1-7-9(10)8(2)12(11-7)5-4-6-13-3/h4-6H2,1-3H3
InChIKeyDLWRBTLJPCKEER-UHFFFAOYSA-N
MW294.14 g/mol
LogP2.14
Rot. Bonds4

About 4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole

4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole (PubChem CID 79785419) has the molecular formula C9H15IN2O and a molecular weight of 294.14 g/mol. Its IUPAC name is 4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole
PubChem CID79785419
Molecular FormulaC9H15IN2O
Molecular Weight294.14 g/mol
Exact Mass294.02
IUPAC Name4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole
SMILESCOCCCn1nc(C)c(I)c1C
InChIInChI=1S/C9H15IN2O/c1-7-9(10)8(2)12(11-7)5-4-6-13-3/h4-6H2,1-3H3
InChIKeyDLWRBTLJPCKEER-UHFFFAOYSA-N
XLogP2.14
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole?
The IUPAC name of 4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole (CID 79785419) is 4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole?
The canonical SMILES for 4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole is COCCCn1nc(C)c(I)c1C.
What is the InChIKey of 4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole?
The InChIKey is DLWRBTLJPCKEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN2O/c1-7-9(10)8(2)12(11-7)5-4-6-13-3/h4-6H2,1-3H3.
What are the key properties of 4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole?
4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole has a molecular weight of 294.14 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 79785419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).