3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-5-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazole

C15H21ClN4O2 — CID 167765912

IUPAC3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-5-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazole
SMILESCn1cc(Cl)c(Cc2noc(CC3CCCC(C)(C)O3)n2)n1
InChIInChI=1S/C15H21ClN4O2/c1-15(2)6-4-5-10(21-15)7-14-17-13(19-22-14)8-12-11(16)9-20(3)18-12/h9-10H,4-8H2,1-3H3
InChIKeyQHYGAYUIHFJVDR-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.94
Rot. Bonds4

About 3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-5-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazole

3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-5-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazole (PubChem CID 167765912) has the molecular formula C15H21ClN4O2 and a molecular weight of 324.81 g/mol. Its IUPAC name is 3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-5-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-5-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazole
PubChem CID167765912
Molecular FormulaC15H21ClN4O2
Molecular Weight324.81 g/mol
Exact Mass324.14
IUPAC Name3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-5-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazole
SMILESCn1cc(Cl)c(Cc2noc(CC3CCCC(C)(C)O3)n2)n1
InChIInChI=1S/C15H21ClN4O2/c1-15(2)6-4-5-10(21-15)7-14-17-13(19-22-14)8-12-11(16)9-20(3)18-12/h9-10H,4-8H2,1-3H3
InChIKeyQHYGAYUIHFJVDR-UHFFFAOYSA-N
XLogP2.94
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-5-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-5-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazole (CID 167765912) is 3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-5-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-5-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-5-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazole is Cn1cc(Cl)c(Cc2noc(CC3CCCC(C)(C)O3)n2)n1.
What is the InChIKey of 3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-5-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is QHYGAYUIHFJVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O2/c1-15(2)6-4-5-10(21-15)7-14-17-13(19-22-14)8-12-11(16)9-20(3)18-12/h9-10H,4-8H2,1-3H3.
What are the key properties of 3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-5-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazole?
3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-5-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 324.81 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-5-[(6,6-dimethyloxan-2-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 167765912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).