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

C8H14ClN3O — CID 23377684

IUPAC(3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;hydrochloride
SMILESCN1N=C2CCNC[C@@]2(C)C1=O.Cl
InChIInChI=1S/C8H13N3O.ClH/c1-8-5-9-4-3-6(8)10-11(2)7(8)12;/h9H,3-5H2,1-2H3;1H/t8-;/m1./s1
InChIKeyOCBUCWDHSVPHEX-DDWIOCJRSA-N
MW203.67 g/mol
LogP0.24
Rot. Bonds

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

(3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;hydrochloride (PubChem CID 23377684) has the molecular formula C8H14ClN3O and a molecular weight of 203.67 g/mol. Its IUPAC name is (3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;hydrochloride.

Molecular Properties

Compound Name(3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;hydrochloride
PubChem CID23377684
Molecular FormulaC8H14ClN3O
Molecular Weight203.67 g/mol
Exact Mass203.08
IUPAC Name(3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;hydrochloride
SMILESCN1N=C2CCNC[C@@]2(C)C1=O.Cl
InChIInChI=1S/C8H13N3O.ClH/c1-8-5-9-4-3-6(8)10-11(2)7(8)12;/h9H,3-5H2,1-2H3;1H/t8-;/m1./s1
InChIKeyOCBUCWDHSVPHEX-DDWIOCJRSA-N
XLogP0.24
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 50.24
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;hydrochloride?
The IUPAC name of (3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;hydrochloride (CID 23377684) is (3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;hydrochloride.
What is the SMILES notation for (3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;hydrochloride?
The canonical SMILES for (3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;hydrochloride is CN1N=C2CCNC[C@@]2(C)C1=O.Cl.
What is the InChIKey of (3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;hydrochloride?
The InChIKey is OCBUCWDHSVPHEX-DDWIOCJRSA-N. The full InChI is InChI=1S/C8H13N3O.ClH/c1-8-5-9-4-3-6(8)10-11(2)7(8)12;/h9H,3-5H2,1-2H3;1H/t8-;/m1./s1.
What are the key properties of (3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;hydrochloride?
(3aR)-2,3a-dimethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;hydrochloride has a molecular weight of 203.67 g/mol, XLogP of 0.24, 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;hydrochloride is sourced from PubChem (CID 23377684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).