[(2S)-1-ethoxypropan-2-yl] 1-methylpyrazole-4-carboxylate

C10H16N2O3 — CID 99831564

IUPAC[(2S)-1-ethoxypropan-2-yl] 1-methylpyrazole-4-carboxylate
SMILESCCOC[C@H](C)OC(=O)c1cnn(C)c1
InChIInChI=1S/C10H16N2O3/c1-4-14-7-8(2)15-10(13)9-5-11-12(3)6-9/h5-6,8H,4,7H2,1-3H3/t8-/m0/s1
InChIKeyJSBKEYQSTMIJDI-QMMMGPOBSA-N
MW212.25 g/mol
LogP1.00
Rot. Bonds5

About [(2S)-1-ethoxypropan-2-yl] 1-methylpyrazole-4-carboxylate

[(2S)-1-ethoxypropan-2-yl] 1-methylpyrazole-4-carboxylate (PubChem CID 99831564) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is [(2S)-1-ethoxypropan-2-yl] 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-ethoxypropan-2-yl] 1-methylpyrazole-4-carboxylate
PubChem CID99831564
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name[(2S)-1-ethoxypropan-2-yl] 1-methylpyrazole-4-carboxylate
SMILESCCOC[C@H](C)OC(=O)c1cnn(C)c1
InChIInChI=1S/C10H16N2O3/c1-4-14-7-8(2)15-10(13)9-5-11-12(3)6-9/h5-6,8H,4,7H2,1-3H3/t8-/m0/s1
InChIKeyJSBKEYQSTMIJDI-QMMMGPOBSA-N
XLogP1.00
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethoxypropan-2-yl] 1-methylpyrazole-4-carboxylate?
The IUPAC name of [(2S)-1-ethoxypropan-2-yl] 1-methylpyrazole-4-carboxylate (CID 99831564) is [(2S)-1-ethoxypropan-2-yl] 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-ethoxypropan-2-yl] 1-methylpyrazole-4-carboxylate?
The canonical SMILES for [(2S)-1-ethoxypropan-2-yl] 1-methylpyrazole-4-carboxylate is CCOC[C@H](C)OC(=O)c1cnn(C)c1.
What is the InChIKey of [(2S)-1-ethoxypropan-2-yl] 1-methylpyrazole-4-carboxylate?
The InChIKey is JSBKEYQSTMIJDI-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-4-14-7-8(2)15-10(13)9-5-11-12(3)6-9/h5-6,8H,4,7H2,1-3H3/t8-/m0/s1.
What are the key properties of [(2S)-1-ethoxypropan-2-yl] 1-methylpyrazole-4-carboxylate?
[(2S)-1-ethoxypropan-2-yl] 1-methylpyrazole-4-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethoxypropan-2-yl] 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 99831564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).