pyrazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C12H12N2OS — CID 1246517

IUPACpyrazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)n1cccn1
InChIInChI=1S/C12H12N2OS/c15-12(14-7-3-6-13-14)11-8-9-4-1-2-5-10(9)16-11/h3,6-8H,1-2,4-5H2
InChIKeyXOAWSFDIQVIAMI-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.51
Rot. Bonds1

About pyrazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

pyrazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 1246517) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is pyrazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Namepyrazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID1246517
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Namepyrazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)n1cccn1
InChIInChI=1S/C12H12N2OS/c15-12(14-7-3-6-13-14)11-8-9-4-1-2-5-10(9)16-11/h3,6-8H,1-2,4-5H2
InChIKeyXOAWSFDIQVIAMI-UHFFFAOYSA-N
XLogP2.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyrazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of pyrazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 1246517) is pyrazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for pyrazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for pyrazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is O=C(c1cc2c(s1)CCCC2)n1cccn1.
What is the InChIKey of pyrazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is XOAWSFDIQVIAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c15-12(14-7-3-6-13-14)11-8-9-4-1-2-5-10(9)16-11/h3,6-8H,1-2,4-5H2.
What are the key properties of pyrazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
pyrazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 232.31 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 1246517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).