[(2S)-1-pyrazol-1-ylpropan-2-yl] 3-cyanothiophene-2-carboxylate

C12H11N3O2S — CID 96995933

IUPAC[(2S)-1-pyrazol-1-ylpropan-2-yl] 3-cyanothiophene-2-carboxylate
SMILESC[C@@H](Cn1cccn1)OC(=O)c1sccc1C#N
InChIInChI=1S/C12H11N3O2S/c1-9(8-15-5-2-4-14-15)17-12(16)11-10(7-13)3-6-18-11/h2-6,9H,8H2,1H3/t9-/m0/s1
InChIKeyJARIOWCDUHKXII-VIFPVBQESA-N
MW261.31 g/mol
LogP2.06
Rot. Bonds4

About [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-cyanothiophene-2-carboxylate

[(2S)-1-pyrazol-1-ylpropan-2-yl] 3-cyanothiophene-2-carboxylate (PubChem CID 96995933) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-pyrazol-1-ylpropan-2-yl] 3-cyanothiophene-2-carboxylate
PubChem CID96995933
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name[(2S)-1-pyrazol-1-ylpropan-2-yl] 3-cyanothiophene-2-carboxylate
SMILESC[C@@H](Cn1cccn1)OC(=O)c1sccc1C#N
InChIInChI=1S/C12H11N3O2S/c1-9(8-15-5-2-4-14-15)17-12(16)11-10(7-13)3-6-18-11/h2-6,9H,8H2,1H3/t9-/m0/s1
InChIKeyJARIOWCDUHKXII-VIFPVBQESA-N
XLogP2.06
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-cyanothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-cyanothiophene-2-carboxylate (CID 96995933) is [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-cyanothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-cyanothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-cyanothiophene-2-carboxylate is C[C@@H](Cn1cccn1)OC(=O)c1sccc1C#N.
What is the InChIKey of [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-cyanothiophene-2-carboxylate?
The InChIKey is JARIOWCDUHKXII-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-9(8-15-5-2-4-14-15)17-12(16)11-10(7-13)3-6-18-11/h2-6,9H,8H2,1H3/t9-/m0/s1.
What are the key properties of [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-cyanothiophene-2-carboxylate?
[(2S)-1-pyrazol-1-ylpropan-2-yl] 3-cyanothiophene-2-carboxylate has a molecular weight of 261.31 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-pyrazol-1-ylpropan-2-yl] 3-cyanothiophene-2-carboxylate is sourced from PubChem (CID 96995933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).