1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one

C19H27N5O2 — CID 172657089

IUPAC1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
SMILESCCc1nccn1CCC(=O)N1C[C@H]2C[C@@H](n3cccn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C19H27N5O2/c1-2-18-20-6-9-22(18)8-4-19(26)23-12-14-10-16(24-7-3-5-21-24)17(25)11-15(14)13-23/h3,5-7,9,14-17,25H,2,4,8,10-13H2,1H3/t14-,15+,16-,17-/m1/s1
InChIKeySTMUALIADHYRGH-YYIAUSFCSA-N
MW357.46 g/mol
LogP1.50
Rot. Bonds5

About 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one (PubChem CID 172657089) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
PubChem CID172657089
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
SMILESCCc1nccn1CCC(=O)N1C[C@H]2C[C@@H](n3cccn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C19H27N5O2/c1-2-18-20-6-9-22(18)8-4-19(26)23-12-14-10-16(24-7-3-5-21-24)17(25)11-15(14)13-23/h3,5-7,9,14-17,25H,2,4,8,10-13H2,1H3/t14-,15+,16-,17-/m1/s1
InChIKeySTMUALIADHYRGH-YYIAUSFCSA-N
XLogP1.50
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one 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,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one (CID 172657089) is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one is CCc1nccn1CCC(=O)N1C[C@H]2C[C@@H](n3cccn3)[C@H](O)C[C@H]2C1.
What is the InChIKey of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one?
The InChIKey is STMUALIADHYRGH-YYIAUSFCSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-2-18-20-6-9-22(18)8-4-19(26)23-12-14-10-16(24-7-3-5-21-24)17(25)11-15(14)13-23/h3,5-7,9,14-17,25H,2,4,8,10-13H2,1H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one?
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one has a molecular weight of 357.46 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 172657089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).