3-ethyl-4-iodo-5-methyl-1H-pyrazole

C6H9IN2 — CID 163869951

IUPAC3-ethyl-4-iodo-5-methyl-1H-pyrazole
SMILESCCc1n[nH]c(C)c1I
InChIInChI=1S/C6H9IN2/c1-3-5-6(7)4(2)8-9-5/h3H2,1-2H3,(H,8,9)
InChIKeyPJXYKMQTKLSJEK-UHFFFAOYSA-N
MW236.06 g/mol
LogP1.89
Rot. Bonds1

About 3-ethyl-4-iodo-5-methyl-1H-pyrazole

3-ethyl-4-iodo-5-methyl-1H-pyrazole (PubChem CID 163869951) has the molecular formula C6H9IN2 and a molecular weight of 236.06 g/mol. Its IUPAC name is 3-ethyl-4-iodo-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-ethyl-4-iodo-5-methyl-1H-pyrazole
PubChem CID163869951
Molecular FormulaC6H9IN2
Molecular Weight236.06 g/mol
Exact Mass235.98
IUPAC Name3-ethyl-4-iodo-5-methyl-1H-pyrazole
SMILESCCc1n[nH]c(C)c1I
InChIInChI=1S/C6H9IN2/c1-3-5-6(7)4(2)8-9-5/h3H2,1-2H3,(H,8,9)
InChIKeyPJXYKMQTKLSJEK-UHFFFAOYSA-N
XLogP1.89
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.06
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dimethyl-4-iodo-1H-pyrazole
CID 97115
Pyrazole, 4-amino-3,5-dimethyl-
CID 78931
4-Fluoro-3,5-dimethyl-1H-pyrazole
CID 19382744
3,5-Diethyl-4-methylpyrazole
CID 139517
3,5-diethyl-1H-pyrazole
CID 4306367
3-tert-butyl-4-fluoro-5-methyl-1H-pyrazole
CID 118259105
3,5-diethyl-4-fluoro-1H-pyrazole
CID 153564209
4-bromo-3,5-diethyl-1H-pyrazole
CID 21536679
3,5-diethyl-1H-pyrazol-4-amine
CID 82692249
3-ethyl-4,5-dimethyl-1H-pyrazole
CID 2753139
Pyrazole, 4-ethyl-3,5-dipropyl-
CID 586388
3-ethyl-4-iodo-1H-pyrazol-5-amine
CID 112693857

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-iodo-5-methyl-1H-pyrazole?
The IUPAC name of 3-ethyl-4-iodo-5-methyl-1H-pyrazole (CID 163869951) is 3-ethyl-4-iodo-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-ethyl-4-iodo-5-methyl-1H-pyrazole?
The canonical SMILES for 3-ethyl-4-iodo-5-methyl-1H-pyrazole is CCc1n[nH]c(C)c1I.
What is the InChIKey of 3-ethyl-4-iodo-5-methyl-1H-pyrazole?
The InChIKey is PJXYKMQTKLSJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IN2/c1-3-5-6(7)4(2)8-9-5/h3H2,1-2H3,(H,8,9).
What are the key properties of 3-ethyl-4-iodo-5-methyl-1H-pyrazole?
3-ethyl-4-iodo-5-methyl-1H-pyrazole has a molecular weight of 236.06 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-iodo-5-methyl-1H-pyrazole is sourced from PubChem (CID 163869951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).