N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-(4-methylsulfonylphenyl)ethanamine

C27H25N3O3S — CID 112800105

IUPACN-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-(4-methylsulfonylphenyl)ethanamine
SMILESCC(NCc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H25N3O3S/c1-19(20-12-14-24(15-13-20)34(2,31)32)28-17-22-18-30(23-9-4-3-5-10-23)29-27(22)26-16-21-8-6-7-11-25(21)33-26/h3-16,18-19,28H,17H2,1-2H3
InChIKeyPAVNGIKWEUBIEB-UHFFFAOYSA-N
MW471.58 g/mol
LogP5.54
Rot. Bonds7

About N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-(4-methylsulfonylphenyl)ethanamine

N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-(4-methylsulfonylphenyl)ethanamine (PubChem CID 112800105) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-(4-methylsulfonylphenyl)ethanamine.

Molecular Properties

Compound NameN-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-(4-methylsulfonylphenyl)ethanamine
PubChem CID112800105
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC NameN-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-(4-methylsulfonylphenyl)ethanamine
SMILESCC(NCc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H25N3O3S/c1-19(20-12-14-24(15-13-20)34(2,31)32)28-17-22-18-30(23-9-4-3-5-10-23)29-27(22)26-16-21-8-6-7-11-25(21)33-26/h3-16,18-19,28H,17H2,1-2H3
InChIKeyPAVNGIKWEUBIEB-UHFFFAOYSA-N
XLogP5.54
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-(4-methylsulfonylphenyl)ethanamine?
The IUPAC name of N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-(4-methylsulfonylphenyl)ethanamine (CID 112800105) is N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-(4-methylsulfonylphenyl)ethanamine.
What is the SMILES notation for N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-(4-methylsulfonylphenyl)ethanamine?
The canonical SMILES for N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-(4-methylsulfonylphenyl)ethanamine is CC(NCc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-(4-methylsulfonylphenyl)ethanamine?
The InChIKey is PAVNGIKWEUBIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-19(20-12-14-24(15-13-20)34(2,31)32)28-17-22-18-30(23-9-4-3-5-10-23)29-27(22)26-16-21-8-6-7-11-25(21)33-26/h3-16,18-19,28H,17H2,1-2H3.
What are the key properties of N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-(4-methylsulfonylphenyl)ethanamine?
N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-(4-methylsulfonylphenyl)ethanamine has a molecular weight of 471.58 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-(4-methylsulfonylphenyl)ethanamine is sourced from PubChem (CID 112800105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).