N-[[5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine

C13H18BrN3S — CID 79485105

IUPACN-[[5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCc1sc(Br)cc1-c1[nH]ncc1CNCC(C)C
InChIInChI=1S/C13H18BrN3S/c1-8(2)5-15-6-10-7-16-17-13(10)11-4-12(14)18-9(11)3/h4,7-8,15H,5-6H2,1-3H3,(H,16,17)
InChIKeyVXSWABWLKYTLKT-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.95
Rot. Bonds5

About N-[[5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 79485105) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is N-[[5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID79485105
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC NameN-[[5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCc1sc(Br)cc1-c1[nH]ncc1CNCC(C)C
InChIInChI=1S/C13H18BrN3S/c1-8(2)5-15-6-10-7-16-17-13(10)11-4-12(14)18-9(11)3/h4,7-8,15H,5-6H2,1-3H3,(H,16,17)
InChIKeyVXSWABWLKYTLKT-UHFFFAOYSA-N
XLogP3.95
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine (CID 79485105) is N-[[5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine is Cc1sc(Br)cc1-c1[nH]ncc1CNCC(C)C.
What is the InChIKey of N-[[5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is VXSWABWLKYTLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-8(2)5-15-6-10-7-16-17-13(10)11-4-12(14)18-9(11)3/h4,7-8,15H,5-6H2,1-3H3,(H,16,17).
What are the key properties of N-[[5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 328.28 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79485105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).