2-propyl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one

C9H14N2O2 — CID 106468607

IUPAC2-propyl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one
SMILESCCCN1N=C2CCOCC2C1=O
InChIInChI=1S/C9H14N2O2/c1-2-4-11-9(12)7-6-13-5-3-8(7)10-11/h7H,2-6H2,1H3
InChIKeyHPPKFAPYMCSAEL-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.63
Rot. Bonds2

About 2-propyl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one

2-propyl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one (PubChem CID 106468607) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-propyl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one.

Molecular Properties

Compound Name2-propyl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one
PubChem CID106468607
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-propyl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one
SMILESCCCN1N=C2CCOCC2C1=O
InChIInChI=1S/C9H14N2O2/c1-2-4-11-9(12)7-6-13-5-3-8(7)10-11/h7H,2-6H2,1H3
InChIKeyHPPKFAPYMCSAEL-UHFFFAOYSA-N
XLogP0.63
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one?
The IUPAC name of 2-propyl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one (CID 106468607) is 2-propyl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one.
What is the SMILES notation for 2-propyl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one?
The canonical SMILES for 2-propyl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one is CCCN1N=C2CCOCC2C1=O.
What is the InChIKey of 2-propyl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one?
The InChIKey is HPPKFAPYMCSAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-4-11-9(12)7-6-13-5-3-8(7)10-11/h7H,2-6H2,1H3.
What are the key properties of 2-propyl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one?
2-propyl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one has a molecular weight of 182.22 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one is sourced from PubChem (CID 106468607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).