ethyl 3-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate

C12H16N4O3 — CID 42576435

IUPACethyl 3-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc([C@@H](C)Cn2cc(C)cn2)no1
InChIInChI=1S/C12H16N4O3/c1-4-18-12(17)11-14-10(15-19-11)9(3)7-16-6-8(2)5-13-16/h5-6,9H,4,7H2,1-3H3/t9-/m0/s1
InChIKeyJFJAGXQLLMXGRS-VIFPVBQESA-N
MW264.28 g/mol
LogP1.55
Rot. Bonds5

About ethyl 3-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate

ethyl 3-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 42576435) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl 3-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate
PubChem CID42576435
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Nameethyl 3-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc([C@@H](C)Cn2cc(C)cn2)no1
InChIInChI=1S/C12H16N4O3/c1-4-18-12(17)11-14-10(15-19-11)9(3)7-16-6-8(2)5-13-16/h5-6,9H,4,7H2,1-3H3/t9-/m0/s1
InChIKeyJFJAGXQLLMXGRS-VIFPVBQESA-N
XLogP1.55
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate with MolForge

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Related Compounds

4-[[3-(2-Methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[(4-methylpyrazol-1-yl)methyl]morpholine
CID 53562867
4-[(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylpyrazol-1-yl)methyl]morpholine
CID 53565860
4-[(3-Methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylpyrazol-1-yl)methyl]morpholine
CID 53566159
Ethyl 3-((4-iodo-1H-pyrazol-1-yl)methyl)-1,2,4-oxadiazole-5-carboxylate
CID 4912835
5-[(1-ethylpyrazol-4-yl)oxymethyl]-3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazole
CID 99839152
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 137976425
3-[1-(2-Fluoroethyl)pyrazol-4-yl]-5-[(1-methylpiperidin-4-yl)oxymethyl]-1,2,4-oxadiazole
CID 167781613
ethyl 3-[(4-bromo-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate
CID 4912902
Ethyl 3-(2-(1H-pyrazol-1-yl)propyl)-1,2,4-oxadiazole-5-carboxylate
CID 25248754
3-Cyclopropyl-5-[[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]oxymethyl]-1,2,4-oxadiazole
CID 71687033
5-[(4-Bromopyrazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole
CID 75464258
(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl {1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-piperidyl} ether
CID 91927459

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate (CID 42576435) is ethyl 3-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc([C@@H](C)Cn2cc(C)cn2)no1.
What is the InChIKey of ethyl 3-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is JFJAGXQLLMXGRS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N4O3/c1-4-18-12(17)11-14-10(15-19-11)9(3)7-16-6-8(2)5-13-16/h5-6,9H,4,7H2,1-3H3/t9-/m0/s1.
What are the key properties of ethyl 3-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 42576435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).