4-bromo-1-(2-pyrrolidin-1-ylethyl)pyrazole

C9H14BrN3 — CID 50987372

IUPAC4-bromo-1-(2-pyrrolidin-1-ylethyl)pyrazole
SMILESBrc1cnn(CCN2CCCC2)c1
InChIInChI=1S/C9H14BrN3/c10-9-7-11-13(8-9)6-5-12-3-1-2-4-12/h7-8H,1-6H2
InChIKeyVFWBITMEGMPKEF-UHFFFAOYSA-N
MW244.14 g/mol
LogP1.74
Rot. Bonds3

About 4-bromo-1-(2-pyrrolidin-1-ylethyl)pyrazole

4-bromo-1-(2-pyrrolidin-1-ylethyl)pyrazole (PubChem CID 50987372) has the molecular formula C9H14BrN3 and a molecular weight of 244.14 g/mol. Its IUPAC name is 4-bromo-1-(2-pyrrolidin-1-ylethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(2-pyrrolidin-1-ylethyl)pyrazole
PubChem CID50987372
Molecular FormulaC9H14BrN3
Molecular Weight244.14 g/mol
Exact Mass243.04
IUPAC Name4-bromo-1-(2-pyrrolidin-1-ylethyl)pyrazole
SMILESBrc1cnn(CCN2CCCC2)c1
InChIInChI=1S/C9H14BrN3/c10-9-7-11-13(8-9)6-5-12-3-1-2-4-12/h7-8H,1-6H2
InChIKeyVFWBITMEGMPKEF-UHFFFAOYSA-N
XLogP1.74
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-pyrrolidin-1-ylethyl)pyrazole?
The IUPAC name of 4-bromo-1-(2-pyrrolidin-1-ylethyl)pyrazole (CID 50987372) is 4-bromo-1-(2-pyrrolidin-1-ylethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-(2-pyrrolidin-1-ylethyl)pyrazole?
The canonical SMILES for 4-bromo-1-(2-pyrrolidin-1-ylethyl)pyrazole is Brc1cnn(CCN2CCCC2)c1.
What is the InChIKey of 4-bromo-1-(2-pyrrolidin-1-ylethyl)pyrazole?
The InChIKey is VFWBITMEGMPKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3/c10-9-7-11-13(8-9)6-5-12-3-1-2-4-12/h7-8H,1-6H2.
What are the key properties of 4-bromo-1-(2-pyrrolidin-1-ylethyl)pyrazole?
4-bromo-1-(2-pyrrolidin-1-ylethyl)pyrazole has a molecular weight of 244.14 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-pyrrolidin-1-ylethyl)pyrazole is sourced from PubChem (CID 50987372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).