[(1S)-1-(1,3-thiazol-4-yl)ethyl] 5-methyl-1-propan-2-ylpyrazole-4-carboxylate

C13H17N3O2S — CID 164640286

IUPAC[(1S)-1-(1,3-thiazol-4-yl)ethyl] 5-methyl-1-propan-2-ylpyrazole-4-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)c2cscn2)cnn1C(C)C
InChIInChI=1S/C13H17N3O2S/c1-8(2)16-9(3)11(5-15-16)13(17)18-10(4)12-6-19-7-14-12/h5-8,10H,1-4H3/t10-/m0/s1
InChIKeyNTQWZSIAPPXKJC-JTQLQIEISA-N
MW279.37 g/mol
LogP3.15
Rot. Bonds4

About [(1S)-1-(1,3-thiazol-4-yl)ethyl] 5-methyl-1-propan-2-ylpyrazole-4-carboxylate

[(1S)-1-(1,3-thiazol-4-yl)ethyl] 5-methyl-1-propan-2-ylpyrazole-4-carboxylate (PubChem CID 164640286) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is [(1S)-1-(1,3-thiazol-4-yl)ethyl] 5-methyl-1-propan-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(1,3-thiazol-4-yl)ethyl] 5-methyl-1-propan-2-ylpyrazole-4-carboxylate
PubChem CID164640286
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name[(1S)-1-(1,3-thiazol-4-yl)ethyl] 5-methyl-1-propan-2-ylpyrazole-4-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)c2cscn2)cnn1C(C)C
InChIInChI=1S/C13H17N3O2S/c1-8(2)16-9(3)11(5-15-16)13(17)18-10(4)12-6-19-7-14-12/h5-8,10H,1-4H3/t10-/m0/s1
InChIKeyNTQWZSIAPPXKJC-JTQLQIEISA-N
XLogP3.15
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-thiazol-4-yl)ethyl] 5-methyl-1-propan-2-ylpyrazole-4-carboxylate?
The IUPAC name of [(1S)-1-(1,3-thiazol-4-yl)ethyl] 5-methyl-1-propan-2-ylpyrazole-4-carboxylate (CID 164640286) is [(1S)-1-(1,3-thiazol-4-yl)ethyl] 5-methyl-1-propan-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [(1S)-1-(1,3-thiazol-4-yl)ethyl] 5-methyl-1-propan-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [(1S)-1-(1,3-thiazol-4-yl)ethyl] 5-methyl-1-propan-2-ylpyrazole-4-carboxylate is Cc1c(C(=O)O[C@@H](C)c2cscn2)cnn1C(C)C.
What is the InChIKey of [(1S)-1-(1,3-thiazol-4-yl)ethyl] 5-methyl-1-propan-2-ylpyrazole-4-carboxylate?
The InChIKey is NTQWZSIAPPXKJC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8(2)16-9(3)11(5-15-16)13(17)18-10(4)12-6-19-7-14-12/h5-8,10H,1-4H3/t10-/m0/s1.
What are the key properties of [(1S)-1-(1,3-thiazol-4-yl)ethyl] 5-methyl-1-propan-2-ylpyrazole-4-carboxylate?
[(1S)-1-(1,3-thiazol-4-yl)ethyl] 5-methyl-1-propan-2-ylpyrazole-4-carboxylate has a molecular weight of 279.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1,3-thiazol-4-yl)ethyl] 5-methyl-1-propan-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 164640286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).