1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one

C16H26N2O2 — CID 135136214

IUPAC1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one
SMILESCCCC(=O)CCCn1nc(CC2CCOC2)cc1C
InChIInChI=1S/C16H26N2O2/c1-3-5-16(19)6-4-8-18-13(2)10-15(17-18)11-14-7-9-20-12-14/h10,14H,3-9,11-12H2,1-2H3
InChIKeyDWMYZYIHHJSIIO-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.92
Rot. Bonds8

About 1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one

1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one (PubChem CID 135136214) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one.

Molecular Properties

Compound Name1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one
PubChem CID135136214
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one
SMILESCCCC(=O)CCCn1nc(CC2CCOC2)cc1C
InChIInChI=1S/C16H26N2O2/c1-3-5-16(19)6-4-8-18-13(2)10-15(17-18)11-14-7-9-20-12-14/h10,14H,3-9,11-12H2,1-2H3
InChIKeyDWMYZYIHHJSIIO-UHFFFAOYSA-N
XLogP2.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one?
The IUPAC name of 1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one (CID 135136214) is 1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one.
What is the SMILES notation for 1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one?
The canonical SMILES for 1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one is CCCC(=O)CCCn1nc(CC2CCOC2)cc1C.
What is the InChIKey of 1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one?
The InChIKey is DWMYZYIHHJSIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-3-5-16(19)6-4-8-18-13(2)10-15(17-18)11-14-7-9-20-12-14/h10,14H,3-9,11-12H2,1-2H3.
What are the key properties of 1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one?
1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one has a molecular weight of 278.40 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one is sourced from PubChem (CID 135136214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).