1-[(3aR,7aS)-3-(4-chlorophenyl)-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C14H16ClN3O — CID 97114326

IUPAC1-[(3aR,7aS)-3-(4-chlorophenyl)-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CC[C@@H]2NN=C(c3ccc(Cl)cc3)[C@@H]2C1
InChIInChI=1S/C14H16ClN3O/c1-9(19)18-7-6-13-12(8-18)14(17-16-13)10-2-4-11(15)5-3-10/h2-5,12-13,16H,6-8H2,1H3/t12-,13+/m1/s1
InChIKeyRRODEUOCUNUAHE-OLZOCXBDSA-N
MW277.75 g/mol
LogP1.88
Rot. Bonds1

About 1-[(3aR,7aS)-3-(4-chlorophenyl)-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[(3aR,7aS)-3-(4-chlorophenyl)-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 97114326) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 1-[(3aR,7aS)-3-(4-chlorophenyl)-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,7aS)-3-(4-chlorophenyl)-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID97114326
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name1-[(3aR,7aS)-3-(4-chlorophenyl)-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CC[C@@H]2NN=C(c3ccc(Cl)cc3)[C@@H]2C1
InChIInChI=1S/C14H16ClN3O/c1-9(19)18-7-6-13-12(8-18)14(17-16-13)10-2-4-11(15)5-3-10/h2-5,12-13,16H,6-8H2,1H3/t12-,13+/m1/s1
InChIKeyRRODEUOCUNUAHE-OLZOCXBDSA-N
XLogP1.88
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,7aS)-3-(4-chlorophenyl)-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-3-(4-chlorophenyl)-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[(3aR,7aS)-3-(4-chlorophenyl)-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 97114326) is 1-[(3aR,7aS)-3-(4-chlorophenyl)-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[(3aR,7aS)-3-(4-chlorophenyl)-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[(3aR,7aS)-3-(4-chlorophenyl)-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CC[C@@H]2NN=C(c3ccc(Cl)cc3)[C@@H]2C1.
What is the InChIKey of 1-[(3aR,7aS)-3-(4-chlorophenyl)-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is RRODEUOCUNUAHE-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-9(19)18-7-6-13-12(8-18)14(17-16-13)10-2-4-11(15)5-3-10/h2-5,12-13,16H,6-8H2,1H3/t12-,13+/m1/s1.
What are the key properties of 1-[(3aR,7aS)-3-(4-chlorophenyl)-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[(3aR,7aS)-3-(4-chlorophenyl)-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 277.75 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-3-(4-chlorophenyl)-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 97114326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).