4-bromo-1-butan-2-yl-5-(2-methylpropoxymethyl)pyrazole

C12H21BrN2O — CID 122171107

IUPAC4-bromo-1-butan-2-yl-5-(2-methylpropoxymethyl)pyrazole
SMILESCCC(C)n1ncc(Br)c1COCC(C)C
InChIInChI=1S/C12H21BrN2O/c1-5-10(4)15-12(11(13)6-14-15)8-16-7-9(2)3/h6,9-10H,5,7-8H2,1-4H3
InChIKeyCJTKWCKFTUACSZ-UHFFFAOYSA-N
MW289.22 g/mol
LogP3.79
Rot. Bonds6

About 4-bromo-1-butan-2-yl-5-(2-methylpropoxymethyl)pyrazole

4-bromo-1-butan-2-yl-5-(2-methylpropoxymethyl)pyrazole (PubChem CID 122171107) has the molecular formula C12H21BrN2O and a molecular weight of 289.22 g/mol. Its IUPAC name is 4-bromo-1-butan-2-yl-5-(2-methylpropoxymethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-butan-2-yl-5-(2-methylpropoxymethyl)pyrazole
PubChem CID122171107
Molecular FormulaC12H21BrN2O
Molecular Weight289.22 g/mol
Exact Mass288.08
IUPAC Name4-bromo-1-butan-2-yl-5-(2-methylpropoxymethyl)pyrazole
SMILESCCC(C)n1ncc(Br)c1COCC(C)C
InChIInChI=1S/C12H21BrN2O/c1-5-10(4)15-12(11(13)6-14-15)8-16-7-9(2)3/h6,9-10H,5,7-8H2,1-4H3
InChIKeyCJTKWCKFTUACSZ-UHFFFAOYSA-N
XLogP3.79
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 53.79
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-5-(2-methylpropoxymethyl)pyrazole?
The IUPAC name of 4-bromo-1-butan-2-yl-5-(2-methylpropoxymethyl)pyrazole (CID 122171107) is 4-bromo-1-butan-2-yl-5-(2-methylpropoxymethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-butan-2-yl-5-(2-methylpropoxymethyl)pyrazole?
The canonical SMILES for 4-bromo-1-butan-2-yl-5-(2-methylpropoxymethyl)pyrazole is CCC(C)n1ncc(Br)c1COCC(C)C.
What is the InChIKey of 4-bromo-1-butan-2-yl-5-(2-methylpropoxymethyl)pyrazole?
The InChIKey is CJTKWCKFTUACSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O/c1-5-10(4)15-12(11(13)6-14-15)8-16-7-9(2)3/h6,9-10H,5,7-8H2,1-4H3.
What are the key properties of 4-bromo-1-butan-2-yl-5-(2-methylpropoxymethyl)pyrazole?
4-bromo-1-butan-2-yl-5-(2-methylpropoxymethyl)pyrazole has a molecular weight of 289.22 g/mol, XLogP of 3.79, 6 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-5-(2-methylpropoxymethyl)pyrazole is sourced from PubChem (CID 122171107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).