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

C13H18N4O — CID 164640945

IUPAC3-[(1S)-1-(1-methylcyclopropyl)ethyl]-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-oxadiazole
SMILESCc1ccn(Cc2nc([C@@H](C)C3(C)CC3)no2)n1
InChIInChI=1S/C13H18N4O/c1-9-4-7-17(15-9)8-11-14-12(16-18-11)10(2)13(3)5-6-13/h4,7,10H,5-6,8H2,1-3H3/t10-/m1/s1
InChIKeyFOSMTBASZMBWNT-SNVBAGLBSA-N
MW246.31 g/mol
LogP2.53
Rot. Bonds4

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

3-[(1S)-1-(1-methylcyclopropyl)ethyl]-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 164640945) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[(1S)-1-(1-methylcyclopropyl)ethyl]-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(1S)-1-(1-methylcyclopropyl)ethyl]-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID164640945
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-[(1S)-1-(1-methylcyclopropyl)ethyl]-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-oxadiazole
SMILESCc1ccn(Cc2nc([C@@H](C)C3(C)CC3)no2)n1
InChIInChI=1S/C13H18N4O/c1-9-4-7-17(15-9)8-11-14-12(16-18-11)10(2)13(3)5-6-13/h4,7,10H,5-6,8H2,1-3H3/t10-/m1/s1
InChIKeyFOSMTBASZMBWNT-SNVBAGLBSA-N
XLogP2.53
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(1-methylcyclopropyl)ethyl]-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(1S)-1-(1-methylcyclopropyl)ethyl]-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-oxadiazole (CID 164640945) is 3-[(1S)-1-(1-methylcyclopropyl)ethyl]-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(1S)-1-(1-methylcyclopropyl)ethyl]-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(1S)-1-(1-methylcyclopropyl)ethyl]-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-oxadiazole is Cc1ccn(Cc2nc([C@@H](C)C3(C)CC3)no2)n1.
What is the InChIKey of 3-[(1S)-1-(1-methylcyclopropyl)ethyl]-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is FOSMTBASZMBWNT-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N4O/c1-9-4-7-17(15-9)8-11-14-12(16-18-11)10(2)13(3)5-6-13/h4,7,10H,5-6,8H2,1-3H3/t10-/m1/s1.
What are the key properties of 3-[(1S)-1-(1-methylcyclopropyl)ethyl]-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-oxadiazole?
3-[(1S)-1-(1-methylcyclopropyl)ethyl]-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 246.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(1-methylcyclopropyl)ethyl]-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 164640945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).