1-butan-2-yl-3-(pyrrolidin-3-yloxymethyl)pyrazole

C12H21N3O — CID 64785935

IUPAC1-butan-2-yl-3-(pyrrolidin-3-yloxymethyl)pyrazole
SMILESCCC(C)n1ccc(COC2CCNC2)n1
InChIInChI=1S/C12H21N3O/c1-3-10(2)15-7-5-11(14-15)9-16-12-4-6-13-8-12/h5,7,10,12-13H,3-4,6,8-9H2,1-2H3
InChIKeyQUXFDBPZNPSIFS-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.73
Rot. Bonds5

About 1-butan-2-yl-3-(pyrrolidin-3-yloxymethyl)pyrazole

1-butan-2-yl-3-(pyrrolidin-3-yloxymethyl)pyrazole (PubChem CID 64785935) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-butan-2-yl-3-(pyrrolidin-3-yloxymethyl)pyrazole.

Molecular Properties

Compound Name1-butan-2-yl-3-(pyrrolidin-3-yloxymethyl)pyrazole
PubChem CID64785935
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1-butan-2-yl-3-(pyrrolidin-3-yloxymethyl)pyrazole
SMILESCCC(C)n1ccc(COC2CCNC2)n1
InChIInChI=1S/C12H21N3O/c1-3-10(2)15-7-5-11(14-15)9-16-12-4-6-13-8-12/h5,7,10,12-13H,3-4,6,8-9H2,1-2H3
InChIKeyQUXFDBPZNPSIFS-UHFFFAOYSA-N
XLogP1.73
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(pyrrolidin-3-yloxymethyl)pyrazole?
The IUPAC name of 1-butan-2-yl-3-(pyrrolidin-3-yloxymethyl)pyrazole (CID 64785935) is 1-butan-2-yl-3-(pyrrolidin-3-yloxymethyl)pyrazole.
What is the SMILES notation for 1-butan-2-yl-3-(pyrrolidin-3-yloxymethyl)pyrazole?
The canonical SMILES for 1-butan-2-yl-3-(pyrrolidin-3-yloxymethyl)pyrazole is CCC(C)n1ccc(COC2CCNC2)n1.
What is the InChIKey of 1-butan-2-yl-3-(pyrrolidin-3-yloxymethyl)pyrazole?
The InChIKey is QUXFDBPZNPSIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-3-10(2)15-7-5-11(14-15)9-16-12-4-6-13-8-12/h5,7,10,12-13H,3-4,6,8-9H2,1-2H3.
What are the key properties of 1-butan-2-yl-3-(pyrrolidin-3-yloxymethyl)pyrazole?
1-butan-2-yl-3-(pyrrolidin-3-yloxymethyl)pyrazole has a molecular weight of 223.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(pyrrolidin-3-yloxymethyl)pyrazole is sourced from PubChem (CID 64785935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).