1-[4-[[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]methyl]thiophen-2-yl]ethanone

C18H19N3OS — CID 77079840

IUPAC1-[4-[[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN(C)Cc2ccccc2-n2cccn2)cs1
InChIInChI=1S/C18H19N3OS/c1-14(22)18-10-15(13-23-18)11-20(2)12-16-6-3-4-7-17(16)21-9-5-8-19-21/h3-10,13H,11-12H2,1-2H3
InChIKeyATYITNRNFALRIB-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.77
Rot. Bonds6

About 1-[4-[[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]methyl]thiophen-2-yl]ethanone

1-[4-[[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]methyl]thiophen-2-yl]ethanone (PubChem CID 77079840) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-[4-[[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]methyl]thiophen-2-yl]ethanone
PubChem CID77079840
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name1-[4-[[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN(C)Cc2ccccc2-n2cccn2)cs1
InChIInChI=1S/C18H19N3OS/c1-14(22)18-10-15(13-23-18)11-20(2)12-16-6-3-4-7-17(16)21-9-5-8-19-21/h3-10,13H,11-12H2,1-2H3
InChIKeyATYITNRNFALRIB-UHFFFAOYSA-N
XLogP3.77
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]methyl]thiophen-2-yl]ethanone (CID 77079840) is 1-[4-[[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN(C)Cc2ccccc2-n2cccn2)cs1.
What is the InChIKey of 1-[4-[[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]methyl]thiophen-2-yl]ethanone?
The InChIKey is ATYITNRNFALRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-14(22)18-10-15(13-23-18)11-20(2)12-16-6-3-4-7-17(16)21-9-5-8-19-21/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 1-[4-[[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]methyl]thiophen-2-yl]ethanone?
1-[4-[[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]methyl]thiophen-2-yl]ethanone has a molecular weight of 325.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 77079840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).