N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine

C17H15N3OS — CID 47611099

IUPACN-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
SMILESc1csc(CNCc2cn[nH]c2-c2cc3ccccc3o2)c1
InChIInChI=1S/C17H15N3OS/c1-2-6-15-12(4-1)8-16(21-15)17-13(10-19-20-17)9-18-11-14-5-3-7-22-14/h1-8,10,18H,9,11H2,(H,19,20)
InChIKeyACLAZTFKPDDDPP-UHFFFAOYSA-N
MW309.39 g/mol
LogP4.17
Rot. Bonds5

About N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine

N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine (PubChem CID 47611099) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
PubChem CID47611099
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC NameN-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
SMILESc1csc(CNCc2cn[nH]c2-c2cc3ccccc3o2)c1
InChIInChI=1S/C17H15N3OS/c1-2-6-15-12(4-1)8-16(21-15)17-13(10-19-20-17)9-18-11-14-5-3-7-22-14/h1-8,10,18H,9,11H2,(H,19,20)
InChIKeyACLAZTFKPDDDPP-UHFFFAOYSA-N
XLogP4.17
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine?
The IUPAC name of N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine (CID 47611099) is N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine is c1csc(CNCc2cn[nH]c2-c2cc3ccccc3o2)c1.
What is the InChIKey of N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine?
The InChIKey is ACLAZTFKPDDDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-2-6-15-12(4-1)8-16(21-15)17-13(10-19-20-17)9-18-11-14-5-3-7-22-14/h1-8,10,18H,9,11H2,(H,19,20).
What are the key properties of N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine?
N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine has a molecular weight of 309.39 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 47611099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).