1-(1-adamantyl)-4-bromopyrazole

C13H17BrN2 — CID 13164491

IUPAC1-(1-adamantyl)-4-bromopyrazole
SMILESBrc1cnn(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C13H17BrN2/c14-12-7-15-16(8-12)13-4-9-1-10(5-13)3-11(2-9)6-13/h7-11H,1-6H2
InChIKeyTYPFWDARVXMQLS-UHFFFAOYSA-N
MW281.20 g/mol
LogP3.57
Rot. Bonds1

About 1-(1-adamantyl)-4-bromopyrazole

1-(1-adamantyl)-4-bromopyrazole (PubChem CID 13164491) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 1-(1-adamantyl)-4-bromopyrazole.

Molecular Properties

Compound Name1-(1-adamantyl)-4-bromopyrazole
PubChem CID13164491
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name1-(1-adamantyl)-4-bromopyrazole
SMILESBrc1cnn(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C13H17BrN2/c14-12-7-15-16(8-12)13-4-9-1-10(5-13)3-11(2-9)6-13/h7-11H,1-6H2
InChIKeyTYPFWDARVXMQLS-UHFFFAOYSA-N
XLogP3.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-4-bromopyrazole?
The IUPAC name of 1-(1-adamantyl)-4-bromopyrazole (CID 13164491) is 1-(1-adamantyl)-4-bromopyrazole.
What is the SMILES notation for 1-(1-adamantyl)-4-bromopyrazole?
The canonical SMILES for 1-(1-adamantyl)-4-bromopyrazole is Brc1cnn(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-(1-adamantyl)-4-bromopyrazole?
The InChIKey is TYPFWDARVXMQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c14-12-7-15-16(8-12)13-4-9-1-10(5-13)3-11(2-9)6-13/h7-11H,1-6H2.
What are the key properties of 1-(1-adamantyl)-4-bromopyrazole?
1-(1-adamantyl)-4-bromopyrazole has a molecular weight of 281.20 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-4-bromopyrazole is sourced from PubChem (CID 13164491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).