4-bromo-1-butyl-3-(ethoxymethyl)pyrazole

C10H17BrN2O — CID 122170633

IUPAC4-bromo-1-butyl-3-(ethoxymethyl)pyrazole
SMILESCCCCn1cc(Br)c(COCC)n1
InChIInChI=1S/C10H17BrN2O/c1-3-5-6-13-7-9(11)10(12-13)8-14-4-2/h7H,3-6,8H2,1-2H3
InChIKeyRZJZXZHCCZCVSK-UHFFFAOYSA-N
MW261.16 g/mol
LogP2.98
Rot. Bonds6

About 4-bromo-1-butyl-3-(ethoxymethyl)pyrazole

4-bromo-1-butyl-3-(ethoxymethyl)pyrazole (PubChem CID 122170633) has the molecular formula C10H17BrN2O and a molecular weight of 261.16 g/mol. Its IUPAC name is 4-bromo-1-butyl-3-(ethoxymethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-butyl-3-(ethoxymethyl)pyrazole
PubChem CID122170633
Molecular FormulaC10H17BrN2O
Molecular Weight261.16 g/mol
Exact Mass260.05
IUPAC Name4-bromo-1-butyl-3-(ethoxymethyl)pyrazole
SMILESCCCCn1cc(Br)c(COCC)n1
InChIInChI=1S/C10H17BrN2O/c1-3-5-6-13-7-9(11)10(12-13)8-14-4-2/h7H,3-6,8H2,1-2H3
InChIKeyRZJZXZHCCZCVSK-UHFFFAOYSA-N
XLogP2.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-butyl-3-(ethoxymethyl)pyrazole?
The IUPAC name of 4-bromo-1-butyl-3-(ethoxymethyl)pyrazole (CID 122170633) is 4-bromo-1-butyl-3-(ethoxymethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-butyl-3-(ethoxymethyl)pyrazole?
The canonical SMILES for 4-bromo-1-butyl-3-(ethoxymethyl)pyrazole is CCCCn1cc(Br)c(COCC)n1.
What is the InChIKey of 4-bromo-1-butyl-3-(ethoxymethyl)pyrazole?
The InChIKey is RZJZXZHCCZCVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2O/c1-3-5-6-13-7-9(11)10(12-13)8-14-4-2/h7H,3-6,8H2,1-2H3.
What are the key properties of 4-bromo-1-butyl-3-(ethoxymethyl)pyrazole?
4-bromo-1-butyl-3-(ethoxymethyl)pyrazole has a molecular weight of 261.16 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-butyl-3-(ethoxymethyl)pyrazole is sourced from PubChem (CID 122170633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).