3-(4-methyl-1,3-dioxetan-2-yl)-5-propyl-1H-pyrazole

C9H14N2O2 — CID 67573231

IUPAC3-(4-methyl-1,3-dioxetan-2-yl)-5-propyl-1H-pyrazole
SMILESCCCc1cc(C2OC(C)O2)n[nH]1
InChIInChI=1S/C9H14N2O2/c1-3-4-7-5-8(11-10-7)9-12-6(2)13-9/h5-6,9H,3-4H2,1-2H3,(H,10,11)
InChIKeyWMAHWCJEKPRJOZ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.75
Rot. Bonds3

About 3-(4-methyl-1,3-dioxetan-2-yl)-5-propyl-1H-pyrazole

3-(4-methyl-1,3-dioxetan-2-yl)-5-propyl-1H-pyrazole (PubChem CID 67573231) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-(4-methyl-1,3-dioxetan-2-yl)-5-propyl-1H-pyrazole.

Molecular Properties

Compound Name3-(4-methyl-1,3-dioxetan-2-yl)-5-propyl-1H-pyrazole
PubChem CID67573231
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-(4-methyl-1,3-dioxetan-2-yl)-5-propyl-1H-pyrazole
SMILESCCCc1cc(C2OC(C)O2)n[nH]1
InChIInChI=1S/C9H14N2O2/c1-3-4-7-5-8(11-10-7)9-12-6(2)13-9/h5-6,9H,3-4H2,1-2H3,(H,10,11)
InChIKeyWMAHWCJEKPRJOZ-UHFFFAOYSA-N
XLogP1.75
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,3-dioxetan-2-yl)-5-propyl-1H-pyrazole?
The IUPAC name of 3-(4-methyl-1,3-dioxetan-2-yl)-5-propyl-1H-pyrazole (CID 67573231) is 3-(4-methyl-1,3-dioxetan-2-yl)-5-propyl-1H-pyrazole.
What is the SMILES notation for 3-(4-methyl-1,3-dioxetan-2-yl)-5-propyl-1H-pyrazole?
The canonical SMILES for 3-(4-methyl-1,3-dioxetan-2-yl)-5-propyl-1H-pyrazole is CCCc1cc(C2OC(C)O2)n[nH]1.
What is the InChIKey of 3-(4-methyl-1,3-dioxetan-2-yl)-5-propyl-1H-pyrazole?
The InChIKey is WMAHWCJEKPRJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-4-7-5-8(11-10-7)9-12-6(2)13-9/h5-6,9H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 3-(4-methyl-1,3-dioxetan-2-yl)-5-propyl-1H-pyrazole?
3-(4-methyl-1,3-dioxetan-2-yl)-5-propyl-1H-pyrazole has a molecular weight of 182.22 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,3-dioxetan-2-yl)-5-propyl-1H-pyrazole is sourced from PubChem (CID 67573231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).