(3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one

C8H13N3O — CID 23377685

IUPAC(3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
SMILESCN1N=C2CCNC[C@@]2(C)C1=O
InChIInChI=1S/C8H13N3O/c1-8-5-9-4-3-6(8)10-11(2)7(8)12/h9H,3-5H2,1-2H3/t8-/m1/s1
InChIKeyDVTPPRLTEPDYLK-MRVPVSSYSA-N
MW167.21 g/mol
LogP-0.19
Rot. Bonds

About (3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one

(3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one (PubChem CID 23377685) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is (3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

Compound Name(3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
PubChem CID23377685
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name(3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
SMILESCN1N=C2CCNC[C@@]2(C)C1=O
InChIInChI=1S/C8H13N3O/c1-8-5-9-4-3-6(8)10-11(2)7(8)12/h9H,3-5H2,1-2H3/t8-/m1/s1
InChIKeyDVTPPRLTEPDYLK-MRVPVSSYSA-N
XLogP-0.19
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The IUPAC name of (3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one (CID 23377685) is (3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one.
What is the SMILES notation for (3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The canonical SMILES for (3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one is CN1N=C2CCNC[C@@]2(C)C1=O.
What is the InChIKey of (3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The InChIKey is DVTPPRLTEPDYLK-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-8-5-9-4-3-6(8)10-11(2)7(8)12/h9H,3-5H2,1-2H3/t8-/m1/s1.
What are the key properties of (3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
(3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one has a molecular weight of 167.21 g/mol, XLogP of -0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 23377685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).