4-bromo-1-(spiro[3.5]nonan-7-ylmethyl)pyrazole

C13H19BrN2 — CID 89498527

IUPAC4-bromo-1-(spiro[3.5]nonan-7-ylmethyl)pyrazole
SMILESBrc1cnn(CC2CCC3(CCC3)CC2)c1
InChIInChI=1S/C13H19BrN2/c14-12-8-15-16(10-12)9-11-2-6-13(7-3-11)4-1-5-13/h8,10-11H,1-7,9H2
InChIKeyLZXWWLNKCREIBJ-UHFFFAOYSA-N
MW283.21 g/mol
LogP4.01
Rot. Bonds2

About 4-bromo-1-(spiro[3.5]nonan-7-ylmethyl)pyrazole

4-bromo-1-(spiro[3.5]nonan-7-ylmethyl)pyrazole (PubChem CID 89498527) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 4-bromo-1-(spiro[3.5]nonan-7-ylmethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(spiro[3.5]nonan-7-ylmethyl)pyrazole
PubChem CID89498527
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name4-bromo-1-(spiro[3.5]nonan-7-ylmethyl)pyrazole
SMILESBrc1cnn(CC2CCC3(CCC3)CC2)c1
InChIInChI=1S/C13H19BrN2/c14-12-8-15-16(10-12)9-11-2-6-13(7-3-11)4-1-5-13/h8,10-11H,1-7,9H2
InChIKeyLZXWWLNKCREIBJ-UHFFFAOYSA-N
XLogP4.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(spiro[3.5]nonan-7-ylmethyl)pyrazole?
The IUPAC name of 4-bromo-1-(spiro[3.5]nonan-7-ylmethyl)pyrazole (CID 89498527) is 4-bromo-1-(spiro[3.5]nonan-7-ylmethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-(spiro[3.5]nonan-7-ylmethyl)pyrazole?
The canonical SMILES for 4-bromo-1-(spiro[3.5]nonan-7-ylmethyl)pyrazole is Brc1cnn(CC2CCC3(CCC3)CC2)c1.
What is the InChIKey of 4-bromo-1-(spiro[3.5]nonan-7-ylmethyl)pyrazole?
The InChIKey is LZXWWLNKCREIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c14-12-8-15-16(10-12)9-11-2-6-13(7-3-11)4-1-5-13/h8,10-11H,1-7,9H2.
What are the key properties of 4-bromo-1-(spiro[3.5]nonan-7-ylmethyl)pyrazole?
4-bromo-1-(spiro[3.5]nonan-7-ylmethyl)pyrazole has a molecular weight of 283.21 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(spiro[3.5]nonan-7-ylmethyl)pyrazole is sourced from PubChem (CID 89498527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).