1-benzyl-3-bromopyrazole

C10H9BrN2 — CID 97053225

IUPAC1-benzyl-3-bromopyrazole
SMILESBrc1ccn(Cc2ccccc2)n1
InChIInChI=1S/C10H9BrN2/c11-10-6-7-13(12-10)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyQVZIWRVCENAKLV-UHFFFAOYSA-N
MW237.10 g/mol
LogP2.69
Rot. Bonds2

About 1-benzyl-3-bromopyrazole

1-benzyl-3-bromopyrazole (PubChem CID 97053225) has the molecular formula C10H9BrN2 and a molecular weight of 237.10 g/mol. Its IUPAC name is 1-benzyl-3-bromopyrazole.

Molecular Properties

Compound Name1-benzyl-3-bromopyrazole
PubChem CID97053225
Molecular FormulaC10H9BrN2
Molecular Weight237.10 g/mol
Exact Mass235.99
IUPAC Name1-benzyl-3-bromopyrazole
SMILESBrc1ccn(Cc2ccccc2)n1
InChIInChI=1S/C10H9BrN2/c11-10-6-7-13(12-10)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyQVZIWRVCENAKLV-UHFFFAOYSA-N
XLogP2.69
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.10
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-bromopyrazole?
The IUPAC name of 1-benzyl-3-bromopyrazole (CID 97053225) is 1-benzyl-3-bromopyrazole.
What is the SMILES notation for 1-benzyl-3-bromopyrazole?
The canonical SMILES for 1-benzyl-3-bromopyrazole is Brc1ccn(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-bromopyrazole?
The InChIKey is QVZIWRVCENAKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2/c11-10-6-7-13(12-10)8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 1-benzyl-3-bromopyrazole?
1-benzyl-3-bromopyrazole has a molecular weight of 237.10 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-bromopyrazole is sourced from PubChem (CID 97053225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).