N-[(5-bromothiophen-2-yl)methyl]-1-(2-pyrazol-1-ylphenyl)methanamine

C15H14BrN3S — CID 61167302

IUPACN-[(5-bromothiophen-2-yl)methyl]-1-(2-pyrazol-1-ylphenyl)methanamine
SMILESBrc1ccc(CNCc2ccccc2-n2cccn2)s1
InChIInChI=1S/C15H14BrN3S/c16-15-7-6-13(20-15)11-17-10-12-4-1-2-5-14(12)19-9-3-8-18-19/h1-9,17H,10-11H2
InChIKeyKMVHWUNOTHTAKK-UHFFFAOYSA-N
MW348.27 g/mol
LogP3.99
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-1-(2-pyrazol-1-ylphenyl)methanamine

N-[(5-bromothiophen-2-yl)methyl]-1-(2-pyrazol-1-ylphenyl)methanamine (PubChem CID 61167302) has the molecular formula C15H14BrN3S and a molecular weight of 348.27 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-1-(2-pyrazol-1-ylphenyl)methanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-1-(2-pyrazol-1-ylphenyl)methanamine
PubChem CID61167302
Molecular FormulaC15H14BrN3S
Molecular Weight348.27 g/mol
Exact Mass347.01
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-1-(2-pyrazol-1-ylphenyl)methanamine
SMILESBrc1ccc(CNCc2ccccc2-n2cccn2)s1
InChIInChI=1S/C15H14BrN3S/c16-15-7-6-13(20-15)11-17-10-12-4-1-2-5-14(12)19-9-3-8-18-19/h1-9,17H,10-11H2
InChIKeyKMVHWUNOTHTAKK-UHFFFAOYSA-N
XLogP3.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-(2-pyrazol-1-ylphenyl)methanamine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-(2-pyrazol-1-ylphenyl)methanamine (CID 61167302) is N-[(5-bromothiophen-2-yl)methyl]-1-(2-pyrazol-1-ylphenyl)methanamine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-1-(2-pyrazol-1-ylphenyl)methanamine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-1-(2-pyrazol-1-ylphenyl)methanamine is Brc1ccc(CNCc2ccccc2-n2cccn2)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-1-(2-pyrazol-1-ylphenyl)methanamine?
The InChIKey is KMVHWUNOTHTAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3S/c16-15-7-6-13(20-15)11-17-10-12-4-1-2-5-14(12)19-9-3-8-18-19/h1-9,17H,10-11H2.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-1-(2-pyrazol-1-ylphenyl)methanamine?
N-[(5-bromothiophen-2-yl)methyl]-1-(2-pyrazol-1-ylphenyl)methanamine has a molecular weight of 348.27 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-1-(2-pyrazol-1-ylphenyl)methanamine is sourced from PubChem (CID 61167302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).