4-bromo-5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole

C13H21BrN2O — CID 122171122

IUPAC4-bromo-5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole
SMILESCCC(C)OCc1c(Br)cnn1C1CCCC1
InChIInChI=1S/C13H21BrN2O/c1-3-10(2)17-9-13-12(14)8-15-16(13)11-6-4-5-7-11/h8,10-11H,3-7,9H2,1-2H3
InChIKeyDMRDJFQPHQNIGY-UHFFFAOYSA-N
MW301.23 g/mol
LogP4.08
Rot. Bonds5

About 4-bromo-5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole

4-bromo-5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole (PubChem CID 122171122) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 4-bromo-5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole.

Molecular Properties

Compound Name4-bromo-5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole
PubChem CID122171122
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name4-bromo-5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole
SMILESCCC(C)OCc1c(Br)cnn1C1CCCC1
InChIInChI=1S/C13H21BrN2O/c1-3-10(2)17-9-13-12(14)8-15-16(13)11-6-4-5-7-11/h8,10-11H,3-7,9H2,1-2H3
InChIKeyDMRDJFQPHQNIGY-UHFFFAOYSA-N
XLogP4.08
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole?
The IUPAC name of 4-bromo-5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole (CID 122171122) is 4-bromo-5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole.
What is the SMILES notation for 4-bromo-5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole?
The canonical SMILES for 4-bromo-5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole is CCC(C)OCc1c(Br)cnn1C1CCCC1.
What is the InChIKey of 4-bromo-5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole?
The InChIKey is DMRDJFQPHQNIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-3-10(2)17-9-13-12(14)8-15-16(13)11-6-4-5-7-11/h8,10-11H,3-7,9H2,1-2H3.
What are the key properties of 4-bromo-5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole?
4-bromo-5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole has a molecular weight of 301.23 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole is sourced from PubChem (CID 122171122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).