1-(2-butoxyethyl)-3-iodo-4-methylpyrazole

C10H17IN2O — CID 79788109

IUPAC1-(2-butoxyethyl)-3-iodo-4-methylpyrazole
SMILESCCCCOCCn1cc(C)c(I)n1
InChIInChI=1S/C10H17IN2O/c1-3-4-6-14-7-5-13-8-9(2)10(11)12-13/h8H,3-7H2,1-2H3
InChIKeyNHHYRVRSYTYWNE-UHFFFAOYSA-N
MW308.16 g/mol
LogP2.61
Rot. Bonds6

About 1-(2-butoxyethyl)-3-iodo-4-methylpyrazole

1-(2-butoxyethyl)-3-iodo-4-methylpyrazole (PubChem CID 79788109) has the molecular formula C10H17IN2O and a molecular weight of 308.16 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-3-iodo-4-methylpyrazole.

Molecular Properties

Compound Name1-(2-butoxyethyl)-3-iodo-4-methylpyrazole
PubChem CID79788109
Molecular FormulaC10H17IN2O
Molecular Weight308.16 g/mol
Exact Mass308.04
IUPAC Name1-(2-butoxyethyl)-3-iodo-4-methylpyrazole
SMILESCCCCOCCn1cc(C)c(I)n1
InChIInChI=1S/C10H17IN2O/c1-3-4-6-14-7-5-13-8-9(2)10(11)12-13/h8H,3-7H2,1-2H3
InChIKeyNHHYRVRSYTYWNE-UHFFFAOYSA-N
XLogP2.61
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 52.61
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 1-(2-butoxyethyl)-3-iodo-4-methylpyrazole?
The IUPAC name of 1-(2-butoxyethyl)-3-iodo-4-methylpyrazole (CID 79788109) is 1-(2-butoxyethyl)-3-iodo-4-methylpyrazole.
What is the SMILES notation for 1-(2-butoxyethyl)-3-iodo-4-methylpyrazole?
The canonical SMILES for 1-(2-butoxyethyl)-3-iodo-4-methylpyrazole is CCCCOCCn1cc(C)c(I)n1.
What is the InChIKey of 1-(2-butoxyethyl)-3-iodo-4-methylpyrazole?
The InChIKey is NHHYRVRSYTYWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IN2O/c1-3-4-6-14-7-5-13-8-9(2)10(11)12-13/h8H,3-7H2,1-2H3.
What are the key properties of 1-(2-butoxyethyl)-3-iodo-4-methylpyrazole?
1-(2-butoxyethyl)-3-iodo-4-methylpyrazole has a molecular weight of 308.16 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-3-iodo-4-methylpyrazole is sourced from PubChem (CID 79788109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).