[(3R)-thiolan-3-yl] 5-thiophen-3-yl-1H-pyrazole-4-carboxylate

C12H12N2O2S2 — CID 99856867

IUPAC[(3R)-thiolan-3-yl] 5-thiophen-3-yl-1H-pyrazole-4-carboxylate
SMILESO=C(O[C@@H]1CCSC1)c1cn[nH]c1-c1ccsc1
InChIInChI=1S/C12H12N2O2S2/c15-12(16-9-2-4-18-7-9)10-5-13-14-11(10)8-1-3-17-6-8/h1,3,5-6,9H,2,4,7H2,(H,13,14)/t9-/m1/s1
InChIKeyNJYNETFZWWZTQL-SECBINFHSA-N
MW280.37 g/mol
LogP2.80
Rot. Bonds3

About [(3R)-thiolan-3-yl] 5-thiophen-3-yl-1H-pyrazole-4-carboxylate

[(3R)-thiolan-3-yl] 5-thiophen-3-yl-1H-pyrazole-4-carboxylate (PubChem CID 99856867) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is [(3R)-thiolan-3-yl] 5-thiophen-3-yl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name[(3R)-thiolan-3-yl] 5-thiophen-3-yl-1H-pyrazole-4-carboxylate
PubChem CID99856867
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name[(3R)-thiolan-3-yl] 5-thiophen-3-yl-1H-pyrazole-4-carboxylate
SMILESO=C(O[C@@H]1CCSC1)c1cn[nH]c1-c1ccsc1
InChIInChI=1S/C12H12N2O2S2/c15-12(16-9-2-4-18-7-9)10-5-13-14-11(10)8-1-3-17-6-8/h1,3,5-6,9H,2,4,7H2,(H,13,14)/t9-/m1/s1
InChIKeyNJYNETFZWWZTQL-SECBINFHSA-N
XLogP2.80
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-thiolan-3-yl] 5-thiophen-3-yl-1H-pyrazole-4-carboxylate?
The IUPAC name of [(3R)-thiolan-3-yl] 5-thiophen-3-yl-1H-pyrazole-4-carboxylate (CID 99856867) is [(3R)-thiolan-3-yl] 5-thiophen-3-yl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for [(3R)-thiolan-3-yl] 5-thiophen-3-yl-1H-pyrazole-4-carboxylate?
The canonical SMILES for [(3R)-thiolan-3-yl] 5-thiophen-3-yl-1H-pyrazole-4-carboxylate is O=C(O[C@@H]1CCSC1)c1cn[nH]c1-c1ccsc1.
What is the InChIKey of [(3R)-thiolan-3-yl] 5-thiophen-3-yl-1H-pyrazole-4-carboxylate?
The InChIKey is NJYNETFZWWZTQL-SECBINFHSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c15-12(16-9-2-4-18-7-9)10-5-13-14-11(10)8-1-3-17-6-8/h1,3,5-6,9H,2,4,7H2,(H,13,14)/t9-/m1/s1.
What are the key properties of [(3R)-thiolan-3-yl] 5-thiophen-3-yl-1H-pyrazole-4-carboxylate?
[(3R)-thiolan-3-yl] 5-thiophen-3-yl-1H-pyrazole-4-carboxylate has a molecular weight of 280.37 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-thiolan-3-yl] 5-thiophen-3-yl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 99856867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).