[(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C17H13N3O2S — CID 7214590

IUPAC[(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESC[C@@H](C#N)OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C17H13N3O2S/c1-12(11-18)22-17(21)15-10-14(16-8-5-9-23-16)19-20(15)13-6-3-2-4-7-13/h2-10,12H,1H3/t12-/m0/s1
InChIKeyMFDNZCJAFBKSEF-LBPRGKRZSA-N
MW323.38 g/mol
LogP3.67
Rot. Bonds4

About [(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

[(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 7214590) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID7214590
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name[(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESC[C@@H](C#N)OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C17H13N3O2S/c1-12(11-18)22-17(21)15-10-14(16-8-5-9-23-16)19-20(15)13-6-3-2-4-7-13/h2-10,12H,1H3/t12-/m0/s1
InChIKeyMFDNZCJAFBKSEF-LBPRGKRZSA-N
XLogP3.67
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503779
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7214597
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 8560871
1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 42898574
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7214595
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221854
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 8560814
[2-oxo-2-(propan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2680887
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 8560848
(3,3-dimethyl-2-oxobutyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221865
[2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503750
1-phenyl-N-[(1S)-1-pyridin-4-ylethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 40551893

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of [(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 7214590) is [(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is C[C@@H](C#N)OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1.
What is the InChIKey of [(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is MFDNZCJAFBKSEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-12(11-18)22-17(21)15-10-14(16-8-5-9-23-16)19-20(15)13-6-3-2-4-7-13/h2-10,12H,1H3/t12-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
[(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 323.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 7214590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).