[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone

C16H18N4O — CID 56863896

IUPAC[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
SMILESCC1=CC[C@@H]2CN(C(=O)c3cc4ncccn4n3)C[C@@H]2C1
InChIInChI=1S/C16H18N4O/c1-11-3-4-12-9-19(10-13(12)7-11)16(21)14-8-15-17-5-2-6-20(15)18-14/h2-3,5-6,8,12-13H,4,7,9-10H2,1H3/t12-,13+/m1/s1
InChIKeyXDKQIFDOEIWYRV-OLZOCXBDSA-N
MW282.35 g/mol
LogP2.16
Rot. Bonds1

About [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone

[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone (PubChem CID 56863896) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
PubChem CID56863896
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
SMILESCC1=CC[C@@H]2CN(C(=O)c3cc4ncccn4n3)C[C@@H]2C1
InChIInChI=1S/C16H18N4O/c1-11-3-4-12-9-19(10-13(12)7-11)16(21)14-8-15-17-5-2-6-20(15)18-14/h2-3,5-6,8,12-13H,4,7,9-10H2,1H3/t12-,13+/m1/s1
InChIKeyXDKQIFDOEIWYRV-OLZOCXBDSA-N
XLogP2.16
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone with MolForge

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

Launch Full Analysis

Related Compounds

[(3S)-3-fluoropyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 139021652
(5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156609290
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 134707181
[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
CID 133111868
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 19441888
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 56865135
[3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 138057617
(2-methylphenyl)-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 118679660
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 19441887
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[5-(indol-1-ylmethyl)-1H-pyrazol-3-yl]methanone
CID 56743412
methyl (3aS,6aS)-5-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162628144
3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile
CID 133138224

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?
The IUPAC name of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone (CID 56863896) is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone.
What is the SMILES notation for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?
The canonical SMILES for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone is CC1=CC[C@@H]2CN(C(=O)c3cc4ncccn4n3)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?
The InChIKey is XDKQIFDOEIWYRV-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H18N4O/c1-11-3-4-12-9-19(10-13(12)7-11)16(21)14-8-15-17-5-2-6-20(15)18-14/h2-3,5-6,8,12-13H,4,7,9-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone has a molecular weight of 282.35 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone is sourced from PubChem (CID 56863896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).