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

C15H16F3N3O — CID 23377727

IUPAC(3aR)-3a-benzyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
SMILESO=C1N(CC(F)(F)F)N=C2CCNC[C@@]12Cc1ccccc1
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)10-21-13(22)14(8-11-4-2-1-3-5-11)9-19-7-6-12(14)20-21/h1-5,19H,6-10H2/t14-/m1/s1
InChIKeyMFDUGPLSFXIPKE-CQSZACIVSA-N
MW311.31 g/mol
LogP1.97
Rot. Bonds3

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

(3aR)-3a-benzyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one (PubChem CID 23377727) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is (3aR)-3a-benzyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

Compound Name(3aR)-3a-benzyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
PubChem CID23377727
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name(3aR)-3a-benzyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
SMILESO=C1N(CC(F)(F)F)N=C2CCNC[C@@]12Cc1ccccc1
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)10-21-13(22)14(8-11-4-2-1-3-5-11)9-19-7-6-12(14)20-21/h1-5,19H,6-10H2/t14-/m1/s1
InChIKeyMFDUGPLSFXIPKE-CQSZACIVSA-N
XLogP1.97
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR)-3a-benzyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The IUPAC name of (3aR)-3a-benzyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one (CID 23377727) is (3aR)-3a-benzyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one.
What is the SMILES notation for (3aR)-3a-benzyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The canonical SMILES for (3aR)-3a-benzyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one is O=C1N(CC(F)(F)F)N=C2CCNC[C@@]12Cc1ccccc1.
What is the InChIKey of (3aR)-3a-benzyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The InChIKey is MFDUGPLSFXIPKE-CQSZACIVSA-N. The full InChI is InChI=1S/C15H16F3N3O/c16-15(17,18)10-21-13(22)14(8-11-4-2-1-3-5-11)9-19-7-6-12(14)20-21/h1-5,19H,6-10H2/t14-/m1/s1.
What are the key properties of (3aR)-3a-benzyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
(3aR)-3a-benzyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one has a molecular weight of 311.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-3a-benzyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 23377727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).