N-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]-1-(5-methylfuran-2-yl)methanamine

C16H16BrN3O — CID 126456947

IUPACN-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]-1-(5-methylfuran-2-yl)methanamine
SMILESCc1ccc(CNCc2cn[nH]c2-c2ccc(Br)cc2)o1
InChIInChI=1S/C16H16BrN3O/c1-11-2-7-15(21-11)10-18-8-13-9-19-20-16(13)12-3-5-14(17)6-4-12/h2-7,9,18H,8,10H2,1H3,(H,19,20)
InChIKeyWJAGFCHYCJSPIX-UHFFFAOYSA-N
MW346.23 g/mol
LogP4.03
Rot. Bonds5

About N-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]-1-(5-methylfuran-2-yl)methanamine

N-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]-1-(5-methylfuran-2-yl)methanamine (PubChem CID 126456947) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]-1-(5-methylfuran-2-yl)methanamine.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]-1-(5-methylfuran-2-yl)methanamine
PubChem CID126456947
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC NameN-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]-1-(5-methylfuran-2-yl)methanamine
SMILESCc1ccc(CNCc2cn[nH]c2-c2ccc(Br)cc2)o1
InChIInChI=1S/C16H16BrN3O/c1-11-2-7-15(21-11)10-18-8-13-9-19-20-16(13)12-3-5-14(17)6-4-12/h2-7,9,18H,8,10H2,1H3,(H,19,20)
InChIKeyWJAGFCHYCJSPIX-UHFFFAOYSA-N
XLogP4.03
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]-1-(5-methylfuran-2-yl)methanamine?
The IUPAC name of N-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]-1-(5-methylfuran-2-yl)methanamine (CID 126456947) is N-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]-1-(5-methylfuran-2-yl)methanamine.
What is the SMILES notation for N-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]-1-(5-methylfuran-2-yl)methanamine?
The canonical SMILES for N-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]-1-(5-methylfuran-2-yl)methanamine is Cc1ccc(CNCc2cn[nH]c2-c2ccc(Br)cc2)o1.
What is the InChIKey of N-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]-1-(5-methylfuran-2-yl)methanamine?
The InChIKey is WJAGFCHYCJSPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-11-2-7-15(21-11)10-18-8-13-9-19-20-16(13)12-3-5-14(17)6-4-12/h2-7,9,18H,8,10H2,1H3,(H,19,20).
What are the key properties of N-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]-1-(5-methylfuran-2-yl)methanamine?
N-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]-1-(5-methylfuran-2-yl)methanamine has a molecular weight of 346.23 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]-1-(5-methylfuran-2-yl)methanamine is sourced from PubChem (CID 126456947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).