N-[(2-bromophenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine

C17H16BrN3 — CID 61402147

IUPACN-[(2-bromophenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine
SMILESBrc1ccccc1CNCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C17H16BrN3/c18-17-5-2-1-4-15(17)13-19-12-14-6-8-16(9-7-14)21-11-3-10-20-21/h1-11,19H,12-13H2
InChIKeyQUJGKONRNZXEKR-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.92
Rot. Bonds5

About N-[(2-bromophenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine

N-[(2-bromophenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine (PubChem CID 61402147) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine
PubChem CID61402147
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC NameN-[(2-bromophenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine
SMILESBrc1ccccc1CNCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C17H16BrN3/c18-17-5-2-1-4-15(17)13-19-12-14-6-8-16(9-7-14)21-11-3-10-20-21/h1-11,19H,12-13H2
InChIKeyQUJGKONRNZXEKR-UHFFFAOYSA-N
XLogP3.92
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine?
The IUPAC name of N-[(2-bromophenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine (CID 61402147) is N-[(2-bromophenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine is Brc1ccccc1CNCc1ccc(-n2cccn2)cc1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine?
The InChIKey is QUJGKONRNZXEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c18-17-5-2-1-4-15(17)13-19-12-14-6-8-16(9-7-14)21-11-3-10-20-21/h1-11,19H,12-13H2.
What are the key properties of N-[(2-bromophenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine?
N-[(2-bromophenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine has a molecular weight of 342.24 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine is sourced from PubChem (CID 61402147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).