3-bromo-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole

C8H12BrN3 — CID 170730866

IUPAC3-bromo-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole
SMILESBrc1cc(CN2CCCC2)[nH]n1
InChIInChI=1S/C8H12BrN3/c9-8-5-7(10-11-8)6-12-3-1-2-4-12/h5H,1-4,6H2,(H,10,11)
InChIKeyQRYGGYRFZKYPCR-UHFFFAOYSA-N
MW230.11 g/mol
LogP1.77
Rot. Bonds2

About 3-bromo-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole

3-bromo-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole (PubChem CID 170730866) has the molecular formula C8H12BrN3 and a molecular weight of 230.11 g/mol. Its IUPAC name is 3-bromo-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-bromo-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole
PubChem CID170730866
Molecular FormulaC8H12BrN3
Molecular Weight230.11 g/mol
Exact Mass229.02
IUPAC Name3-bromo-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole
SMILESBrc1cc(CN2CCCC2)[nH]n1
InChIInChI=1S/C8H12BrN3/c9-8-5-7(10-11-8)6-12-3-1-2-4-12/h5H,1-4,6H2,(H,10,11)
InChIKeyQRYGGYRFZKYPCR-UHFFFAOYSA-N
XLogP1.77
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.11
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole?
The IUPAC name of 3-bromo-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole (CID 170730866) is 3-bromo-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole.
What is the SMILES notation for 3-bromo-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole?
The canonical SMILES for 3-bromo-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole is Brc1cc(CN2CCCC2)[nH]n1.
What is the InChIKey of 3-bromo-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole?
The InChIKey is QRYGGYRFZKYPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3/c9-8-5-7(10-11-8)6-12-3-1-2-4-12/h5H,1-4,6H2,(H,10,11).
What are the key properties of 3-bromo-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole?
3-bromo-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole has a molecular weight of 230.11 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole is sourced from PubChem (CID 170730866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).