4-bromo-1-butan-2-yl-3-(methoxymethyl)pyrazole

C9H15BrN2O — CID 122170622

IUPAC4-bromo-1-butan-2-yl-3-(methoxymethyl)pyrazole
SMILESCCC(C)n1cc(Br)c(COC)n1
InChIInChI=1S/C9H15BrN2O/c1-4-7(2)12-5-8(10)9(11-12)6-13-3/h5,7H,4,6H2,1-3H3
InChIKeyBIOWPVFZAKEINE-UHFFFAOYSA-N
MW247.14 g/mol
LogP2.76
Rot. Bonds4

About 4-bromo-1-butan-2-yl-3-(methoxymethyl)pyrazole

4-bromo-1-butan-2-yl-3-(methoxymethyl)pyrazole (PubChem CID 122170622) has the molecular formula C9H15BrN2O and a molecular weight of 247.14 g/mol. Its IUPAC name is 4-bromo-1-butan-2-yl-3-(methoxymethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-butan-2-yl-3-(methoxymethyl)pyrazole
PubChem CID122170622
Molecular FormulaC9H15BrN2O
Molecular Weight247.14 g/mol
Exact Mass246.04
IUPAC Name4-bromo-1-butan-2-yl-3-(methoxymethyl)pyrazole
SMILESCCC(C)n1cc(Br)c(COC)n1
InChIInChI=1S/C9H15BrN2O/c1-4-7(2)12-5-8(10)9(11-12)6-13-3/h5,7H,4,6H2,1-3H3
InChIKeyBIOWPVFZAKEINE-UHFFFAOYSA-N
XLogP2.76
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.14
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-butan-2-yl-3-(methoxymethyl)pyrazole?
The IUPAC name of 4-bromo-1-butan-2-yl-3-(methoxymethyl)pyrazole (CID 122170622) is 4-bromo-1-butan-2-yl-3-(methoxymethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-butan-2-yl-3-(methoxymethyl)pyrazole?
The canonical SMILES for 4-bromo-1-butan-2-yl-3-(methoxymethyl)pyrazole is CCC(C)n1cc(Br)c(COC)n1.
What is the InChIKey of 4-bromo-1-butan-2-yl-3-(methoxymethyl)pyrazole?
The InChIKey is BIOWPVFZAKEINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2O/c1-4-7(2)12-5-8(10)9(11-12)6-13-3/h5,7H,4,6H2,1-3H3.
What are the key properties of 4-bromo-1-butan-2-yl-3-(methoxymethyl)pyrazole?
4-bromo-1-butan-2-yl-3-(methoxymethyl)pyrazole has a molecular weight of 247.14 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-butan-2-yl-3-(methoxymethyl)pyrazole is sourced from PubChem (CID 122170622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).