1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]-N-methylmethanamine

C11H11BrClN3 — CID 82779069

IUPAC1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccc(Br)cc2Cl)n[nH]1
InChIInChI=1S/C11H11BrClN3/c1-14-6-8-5-11(16-15-8)9-3-2-7(12)4-10(9)13/h2-5,14H,6H2,1H3,(H,15,16)
InChIKeyOTZBRBFKHAUVSL-UHFFFAOYSA-N
MW300.59 g/mol
LogP3.21
Rot. Bonds3

About 1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]-N-methylmethanamine

1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]-N-methylmethanamine (PubChem CID 82779069) has the molecular formula C11H11BrClN3 and a molecular weight of 300.59 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]-N-methylmethanamine
PubChem CID82779069
Molecular FormulaC11H11BrClN3
Molecular Weight300.59 g/mol
Exact Mass298.98
IUPAC Name1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccc(Br)cc2Cl)n[nH]1
InChIInChI=1S/C11H11BrClN3/c1-14-6-8-5-11(16-15-8)9-3-2-7(12)4-10(9)13/h2-5,14H,6H2,1H3,(H,15,16)
InChIKeyOTZBRBFKHAUVSL-UHFFFAOYSA-N
XLogP3.21
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.59
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]-N-methylmethanamine (CID 82779069) is 1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]-N-methylmethanamine is CNCc1cc(-c2ccc(Br)cc2Cl)n[nH]1.
What is the InChIKey of 1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]-N-methylmethanamine?
The InChIKey is OTZBRBFKHAUVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3/c1-14-6-8-5-11(16-15-8)9-3-2-7(12)4-10(9)13/h2-5,14H,6H2,1H3,(H,15,16).
What are the key properties of 1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]-N-methylmethanamine?
1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]-N-methylmethanamine has a molecular weight of 300.59 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 82779069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).