4-[3-(3-methylpyrazol-1-yl)-5-pentan-3-ylphenyl]-1,3-dioxolan-2-one

C18H22N2O3 — CID 155020320

IUPAC4-[3-(3-methylpyrazol-1-yl)-5-pentan-3-ylphenyl]-1,3-dioxolan-2-one
SMILESCCC(CC)c1cc(C2COC(=O)O2)cc(-n2ccc(C)n2)c1
InChIInChI=1S/C18H22N2O3/c1-4-13(5-2)14-8-15(17-11-22-18(21)23-17)10-16(9-14)20-7-6-12(3)19-20/h6-10,13,17H,4-5,11H2,1-3H3
InChIKeySOBMXVIRJGAEBD-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.29
Rot. Bonds5

About 4-[3-(3-methylpyrazol-1-yl)-5-pentan-3-ylphenyl]-1,3-dioxolan-2-one

4-[3-(3-methylpyrazol-1-yl)-5-pentan-3-ylphenyl]-1,3-dioxolan-2-one (PubChem CID 155020320) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-[3-(3-methylpyrazol-1-yl)-5-pentan-3-ylphenyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[3-(3-methylpyrazol-1-yl)-5-pentan-3-ylphenyl]-1,3-dioxolan-2-one
PubChem CID155020320
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name4-[3-(3-methylpyrazol-1-yl)-5-pentan-3-ylphenyl]-1,3-dioxolan-2-one
SMILESCCC(CC)c1cc(C2COC(=O)O2)cc(-n2ccc(C)n2)c1
InChIInChI=1S/C18H22N2O3/c1-4-13(5-2)14-8-15(17-11-22-18(21)23-17)10-16(9-14)20-7-6-12(3)19-20/h6-10,13,17H,4-5,11H2,1-3H3
InChIKeySOBMXVIRJGAEBD-UHFFFAOYSA-N
XLogP4.29
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylpyrazol-1-yl)-5-pentan-3-ylphenyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[3-(3-methylpyrazol-1-yl)-5-pentan-3-ylphenyl]-1,3-dioxolan-2-one (CID 155020320) is 4-[3-(3-methylpyrazol-1-yl)-5-pentan-3-ylphenyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[3-(3-methylpyrazol-1-yl)-5-pentan-3-ylphenyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[3-(3-methylpyrazol-1-yl)-5-pentan-3-ylphenyl]-1,3-dioxolan-2-one is CCC(CC)c1cc(C2COC(=O)O2)cc(-n2ccc(C)n2)c1.
What is the InChIKey of 4-[3-(3-methylpyrazol-1-yl)-5-pentan-3-ylphenyl]-1,3-dioxolan-2-one?
The InChIKey is SOBMXVIRJGAEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-4-13(5-2)14-8-15(17-11-22-18(21)23-17)10-16(9-14)20-7-6-12(3)19-20/h6-10,13,17H,4-5,11H2,1-3H3.
What are the key properties of 4-[3-(3-methylpyrazol-1-yl)-5-pentan-3-ylphenyl]-1,3-dioxolan-2-one?
4-[3-(3-methylpyrazol-1-yl)-5-pentan-3-ylphenyl]-1,3-dioxolan-2-one has a molecular weight of 314.39 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylpyrazol-1-yl)-5-pentan-3-ylphenyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 155020320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).