1-[(4-bromo-1-methylpyrazol-3-yl)methyl]-4-propan-2-ylpiperazine

C12H21BrN4 — CID 166449739

IUPAC1-[(4-bromo-1-methylpyrazol-3-yl)methyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(Cc2nn(C)cc2Br)CC1
InChIInChI=1S/C12H21BrN4/c1-10(2)17-6-4-16(5-7-17)9-12-11(13)8-15(3)14-12/h8,10H,4-7,9H2,1-3H3
InChIKeyJRKRIJSXVNQPOW-UHFFFAOYSA-N
MW301.23 g/mol
LogP1.71
Rot. Bonds3

About 1-[(4-bromo-1-methylpyrazol-3-yl)methyl]-4-propan-2-ylpiperazine

1-[(4-bromo-1-methylpyrazol-3-yl)methyl]-4-propan-2-ylpiperazine (PubChem CID 166449739) has the molecular formula C12H21BrN4 and a molecular weight of 301.23 g/mol. Its IUPAC name is 1-[(4-bromo-1-methylpyrazol-3-yl)methyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[(4-bromo-1-methylpyrazol-3-yl)methyl]-4-propan-2-ylpiperazine
PubChem CID166449739
Molecular FormulaC12H21BrN4
Molecular Weight301.23 g/mol
Exact Mass300.09
IUPAC Name1-[(4-bromo-1-methylpyrazol-3-yl)methyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(Cc2nn(C)cc2Br)CC1
InChIInChI=1S/C12H21BrN4/c1-10(2)17-6-4-16(5-7-17)9-12-11(13)8-15(3)14-12/h8,10H,4-7,9H2,1-3H3
InChIKeyJRKRIJSXVNQPOW-UHFFFAOYSA-N
XLogP1.71
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-methylpyrazol-3-yl)methyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[(4-bromo-1-methylpyrazol-3-yl)methyl]-4-propan-2-ylpiperazine (CID 166449739) is 1-[(4-bromo-1-methylpyrazol-3-yl)methyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[(4-bromo-1-methylpyrazol-3-yl)methyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[(4-bromo-1-methylpyrazol-3-yl)methyl]-4-propan-2-ylpiperazine is CC(C)N1CCN(Cc2nn(C)cc2Br)CC1.
What is the InChIKey of 1-[(4-bromo-1-methylpyrazol-3-yl)methyl]-4-propan-2-ylpiperazine?
The InChIKey is JRKRIJSXVNQPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4/c1-10(2)17-6-4-16(5-7-17)9-12-11(13)8-15(3)14-12/h8,10H,4-7,9H2,1-3H3.
What are the key properties of 1-[(4-bromo-1-methylpyrazol-3-yl)methyl]-4-propan-2-ylpiperazine?
1-[(4-bromo-1-methylpyrazol-3-yl)methyl]-4-propan-2-ylpiperazine has a molecular weight of 301.23 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-methylpyrazol-3-yl)methyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 166449739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).