(4S,6R)-4,6-dimethyl-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-3-one

C8H12N2O2 — CID 53300583

IUPAC(4S,6R)-4,6-dimethyl-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-3-one
SMILESC[C@@H]1Cc2[nH][nH]c(=O)c2[C@H](C)O1
InChIInChI=1S/C8H12N2O2/c1-4-3-6-7(5(2)12-4)8(11)10-9-6/h4-5H,3H2,1-2H3,(H2,9,10,11)/t4-,5+/m1/s1
InChIKeyGHAWOCZXOZNPFK-UHNVWZDZSA-N
MW168.20 g/mol
LogP0.73
Rot. Bonds

About (4S,6R)-4,6-dimethyl-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-3-one

(4S,6R)-4,6-dimethyl-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-3-one (PubChem CID 53300583) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (4S,6R)-4,6-dimethyl-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-3-one.

Molecular Properties

Compound Name(4S,6R)-4,6-dimethyl-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-3-one
PubChem CID53300583
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(4S,6R)-4,6-dimethyl-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-3-one
SMILESC[C@@H]1Cc2[nH][nH]c(=O)c2[C@H](C)O1
InChIInChI=1S/C8H12N2O2/c1-4-3-6-7(5(2)12-4)8(11)10-9-6/h4-5H,3H2,1-2H3,(H2,9,10,11)/t4-,5+/m1/s1
InChIKeyGHAWOCZXOZNPFK-UHNVWZDZSA-N
XLogP0.73
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4,6-dimethyl-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-3-one?
The IUPAC name of (4S,6R)-4,6-dimethyl-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-3-one (CID 53300583) is (4S,6R)-4,6-dimethyl-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-3-one.
What is the SMILES notation for (4S,6R)-4,6-dimethyl-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-3-one?
The canonical SMILES for (4S,6R)-4,6-dimethyl-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-3-one is C[C@@H]1Cc2[nH][nH]c(=O)c2[C@H](C)O1.
What is the InChIKey of (4S,6R)-4,6-dimethyl-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-3-one?
The InChIKey is GHAWOCZXOZNPFK-UHNVWZDZSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-4-3-6-7(5(2)12-4)8(11)10-9-6/h4-5H,3H2,1-2H3,(H2,9,10,11)/t4-,5+/m1/s1.
What are the key properties of (4S,6R)-4,6-dimethyl-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-3-one?
(4S,6R)-4,6-dimethyl-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-3-one has a molecular weight of 168.20 g/mol, XLogP of 0.73, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4,6-dimethyl-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-3-one is sourced from PubChem (CID 53300583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).