4-iodo-3,5-dimethyl-1-[2-(oxolan-3-yl)ethyl]pyrazole

C11H17IN2O — CID 130794519

IUPAC4-iodo-3,5-dimethyl-1-[2-(oxolan-3-yl)ethyl]pyrazole
SMILESCc1nn(CCC2CCOC2)c(C)c1I
InChIInChI=1S/C11H17IN2O/c1-8-11(12)9(2)14(13-8)5-3-10-4-6-15-7-10/h10H,3-7H2,1-2H3
InChIKeyPJBHSQCMPCJXLO-UHFFFAOYSA-N
MW320.17 g/mol
LogP2.53
Rot. Bonds3

About 4-iodo-3,5-dimethyl-1-[2-(oxolan-3-yl)ethyl]pyrazole

4-iodo-3,5-dimethyl-1-[2-(oxolan-3-yl)ethyl]pyrazole (PubChem CID 130794519) has the molecular formula C11H17IN2O and a molecular weight of 320.17 g/mol. Its IUPAC name is 4-iodo-3,5-dimethyl-1-[2-(oxolan-3-yl)ethyl]pyrazole.

Molecular Properties

Compound Name4-iodo-3,5-dimethyl-1-[2-(oxolan-3-yl)ethyl]pyrazole
PubChem CID130794519
Molecular FormulaC11H17IN2O
Molecular Weight320.17 g/mol
Exact Mass320.04
IUPAC Name4-iodo-3,5-dimethyl-1-[2-(oxolan-3-yl)ethyl]pyrazole
SMILESCc1nn(CCC2CCOC2)c(C)c1I
InChIInChI=1S/C11H17IN2O/c1-8-11(12)9(2)14(13-8)5-3-10-4-6-15-7-10/h10H,3-7H2,1-2H3
InChIKeyPJBHSQCMPCJXLO-UHFFFAOYSA-N
XLogP2.53
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazole-4-carbaldehyde
CID 62726703
2-(oxolan-3-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide
CID 131925877
1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]ethanol
CID 62729993
1-ethyl-4-iodo-3,5-dimethylpyrazole
CID 51063680
[5-methyl-1-[2-(oxan-4-yl)ethyl]-4-propan-2-ylpyrazol-3-yl]methanol
CID 142466670
N-[[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]methyl]ethanamine
CID 62731172
N-[[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 62731903
4-bromo-5-methyl-2-(oxolan-3-ylmethyl)triazole
CID 123139283
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(oxolan-3-yl)ethanamine
CID 107302781
1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754607
2-(oxolan-3-yl)ethanamine
CID 22355254
(3S)-3-(2-iodoethyl)oxolane
CID 97296763

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3,5-dimethyl-1-[2-(oxolan-3-yl)ethyl]pyrazole?
The IUPAC name of 4-iodo-3,5-dimethyl-1-[2-(oxolan-3-yl)ethyl]pyrazole (CID 130794519) is 4-iodo-3,5-dimethyl-1-[2-(oxolan-3-yl)ethyl]pyrazole.
What is the SMILES notation for 4-iodo-3,5-dimethyl-1-[2-(oxolan-3-yl)ethyl]pyrazole?
The canonical SMILES for 4-iodo-3,5-dimethyl-1-[2-(oxolan-3-yl)ethyl]pyrazole is Cc1nn(CCC2CCOC2)c(C)c1I.
What is the InChIKey of 4-iodo-3,5-dimethyl-1-[2-(oxolan-3-yl)ethyl]pyrazole?
The InChIKey is PJBHSQCMPCJXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O/c1-8-11(12)9(2)14(13-8)5-3-10-4-6-15-7-10/h10H,3-7H2,1-2H3.
What are the key properties of 4-iodo-3,5-dimethyl-1-[2-(oxolan-3-yl)ethyl]pyrazole?
4-iodo-3,5-dimethyl-1-[2-(oxolan-3-yl)ethyl]pyrazole has a molecular weight of 320.17 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3,5-dimethyl-1-[2-(oxolan-3-yl)ethyl]pyrazole is sourced from PubChem (CID 130794519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).