4,4-dimethyl-8-propyl-3a,5-dihydro-2H-pyrazolo[3,4-e][1,2]benzoxazol-3-one

C13H17N3O2 — CID 3116069

IUPAC4,4-dimethyl-8-propyl-3a,5-dihydro-2H-pyrazolo[3,4-e][1,2]benzoxazol-3-one
SMILESCCCc1noc2c1C1=NNC(=O)C1C(C)(C)C2
InChIInChI=1S/C13H17N3O2/c1-4-5-7-9-8(18-16-7)6-13(2,3)10-11(9)14-15-12(10)17/h10H,4-6H2,1-3H3,(H,15,17)
InChIKeyFXZFMWBZFSVRTN-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.66
Rot. Bonds2

About 4,4-dimethyl-8-propyl-3a,5-dihydro-2H-pyrazolo[3,4-e][1,2]benzoxazol-3-one

4,4-dimethyl-8-propyl-3a,5-dihydro-2H-pyrazolo[3,4-e][1,2]benzoxazol-3-one (PubChem CID 3116069) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4,4-dimethyl-8-propyl-3a,5-dihydro-2H-pyrazolo[3,4-e][1,2]benzoxazol-3-one.

Molecular Properties

Compound Name4,4-dimethyl-8-propyl-3a,5-dihydro-2H-pyrazolo[3,4-e][1,2]benzoxazol-3-one
PubChem CID3116069
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4,4-dimethyl-8-propyl-3a,5-dihydro-2H-pyrazolo[3,4-e][1,2]benzoxazol-3-one
SMILESCCCc1noc2c1C1=NNC(=O)C1C(C)(C)C2
InChIInChI=1S/C13H17N3O2/c1-4-5-7-9-8(18-16-7)6-13(2,3)10-11(9)14-15-12(10)17/h10H,4-6H2,1-3H3,(H,15,17)
InChIKeyFXZFMWBZFSVRTN-UHFFFAOYSA-N
XLogP1.66
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-8-propyl-3a,5-dihydro-2H-pyrazolo[3,4-e][1,2]benzoxazol-3-one?
The IUPAC name of 4,4-dimethyl-8-propyl-3a,5-dihydro-2H-pyrazolo[3,4-e][1,2]benzoxazol-3-one (CID 3116069) is 4,4-dimethyl-8-propyl-3a,5-dihydro-2H-pyrazolo[3,4-e][1,2]benzoxazol-3-one.
What is the SMILES notation for 4,4-dimethyl-8-propyl-3a,5-dihydro-2H-pyrazolo[3,4-e][1,2]benzoxazol-3-one?
The canonical SMILES for 4,4-dimethyl-8-propyl-3a,5-dihydro-2H-pyrazolo[3,4-e][1,2]benzoxazol-3-one is CCCc1noc2c1C1=NNC(=O)C1C(C)(C)C2.
What is the InChIKey of 4,4-dimethyl-8-propyl-3a,5-dihydro-2H-pyrazolo[3,4-e][1,2]benzoxazol-3-one?
The InChIKey is FXZFMWBZFSVRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-4-5-7-9-8(18-16-7)6-13(2,3)10-11(9)14-15-12(10)17/h10H,4-6H2,1-3H3,(H,15,17).
What are the key properties of 4,4-dimethyl-8-propyl-3a,5-dihydro-2H-pyrazolo[3,4-e][1,2]benzoxazol-3-one?
4,4-dimethyl-8-propyl-3a,5-dihydro-2H-pyrazolo[3,4-e][1,2]benzoxazol-3-one has a molecular weight of 247.30 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-propyl-3a,5-dihydro-2H-pyrazolo[3,4-e][1,2]benzoxazol-3-one is sourced from PubChem (CID 3116069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).