[(2R)-2-cyano-3-thiophen-2-ylpropyl] 1,5-dimethylpyrazole-4-carboxylate

C14H15N3O2S — CID 97060141

IUPAC[(2R)-2-cyano-3-thiophen-2-ylpropyl] 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OC[C@@H](C#N)Cc2cccs2)cnn1C
InChIInChI=1S/C14H15N3O2S/c1-10-13(8-16-17(10)2)14(18)19-9-11(7-15)6-12-4-3-5-20-12/h3-5,8,11H,6,9H2,1-2H3/t11-/m1/s1
InChIKeyOFGFNCIVERWVGO-LLVKDONJSA-N
MW289.36 g/mol
LogP2.33
Rot. Bonds5

About [(2R)-2-cyano-3-thiophen-2-ylpropyl] 1,5-dimethylpyrazole-4-carboxylate

[(2R)-2-cyano-3-thiophen-2-ylpropyl] 1,5-dimethylpyrazole-4-carboxylate (PubChem CID 97060141) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is [(2R)-2-cyano-3-thiophen-2-ylpropyl] 1,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-2-cyano-3-thiophen-2-ylpropyl] 1,5-dimethylpyrazole-4-carboxylate
PubChem CID97060141
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name[(2R)-2-cyano-3-thiophen-2-ylpropyl] 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OC[C@@H](C#N)Cc2cccs2)cnn1C
InChIInChI=1S/C14H15N3O2S/c1-10-13(8-16-17(10)2)14(18)19-9-11(7-15)6-12-4-3-5-20-12/h3-5,8,11H,6,9H2,1-2H3/t11-/m1/s1
InChIKeyOFGFNCIVERWVGO-LLVKDONJSA-N
XLogP2.33
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19296300
ethyl 1-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]pyrazole-4-carboxylate
CID 116631787
5-amino-1-methyl-N-(1-thiophen-2-ylpropan-2-yl)pyrazole-4-carboxamide
CID 115330850
[phenyl(1,3-thiazol-2-yl)methyl] 1,5-dimethylpyrazole-4-carboxylate
CID 84594086
ethyl 5-amino-1-(2-thiophen-2-ylacetyl)pyrazole-4-carboxylate
CID 110472588
1-(1,5-dimethylpyrazol-4-yl)-3-thiophen-2-ylpropan-1-amine
CID 105150310
[(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19289965
methyl (2S)-2-amino-3-thiophen-2-ylpropanoate
CID 10899351
4-amino-N,1-dimethyl-N-(1-thiophen-2-ylpropan-2-yl)pyrazole-5-carboxamide
CID 79469954
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 55562938
(2R,3R)-5-(1,5-dimethylpyrazol-4-yl)-5-oxo-2,3-diphenylpentanenitrile
CID 90347465
(2,5-dimethylphenyl)methyl 1,5-dimethylpyrazole-4-carboxylate
CID 55541696

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-cyano-3-thiophen-2-ylpropyl] 1,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [(2R)-2-cyano-3-thiophen-2-ylpropyl] 1,5-dimethylpyrazole-4-carboxylate (CID 97060141) is [(2R)-2-cyano-3-thiophen-2-ylpropyl] 1,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [(2R)-2-cyano-3-thiophen-2-ylpropyl] 1,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [(2R)-2-cyano-3-thiophen-2-ylpropyl] 1,5-dimethylpyrazole-4-carboxylate is Cc1c(C(=O)OC[C@@H](C#N)Cc2cccs2)cnn1C.
What is the InChIKey of [(2R)-2-cyano-3-thiophen-2-ylpropyl] 1,5-dimethylpyrazole-4-carboxylate?
The InChIKey is OFGFNCIVERWVGO-LLVKDONJSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-10-13(8-16-17(10)2)14(18)19-9-11(7-15)6-12-4-3-5-20-12/h3-5,8,11H,6,9H2,1-2H3/t11-/m1/s1.
What are the key properties of [(2R)-2-cyano-3-thiophen-2-ylpropyl] 1,5-dimethylpyrazole-4-carboxylate?
[(2R)-2-cyano-3-thiophen-2-ylpropyl] 1,5-dimethylpyrazole-4-carboxylate has a molecular weight of 289.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-cyano-3-thiophen-2-ylpropyl] 1,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 97060141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).