[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone

C19H21N3O — CID 56865081

IUPAC[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
SMILESCC1=CC[C@@H]2CN(C(=O)c3ccc(-c4ccn[nH]4)cc3)C[C@@H]2C1
InChIInChI=1S/C19H21N3O/c1-13-2-3-16-11-22(12-17(16)10-13)19(23)15-6-4-14(5-7-15)18-8-9-20-21-18/h2,4-9,16-17H,3,10-12H2,1H3,(H,20,21)/t16-,17+/m1/s1
InChIKeyGZCBBQCKTDFFHJ-SJORKVTESA-N
MW307.40 g/mol
LogP3.51
Rot. Bonds2

About [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone

[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone (PubChem CID 56865081) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
PubChem CID56865081
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
SMILESCC1=CC[C@@H]2CN(C(=O)c3ccc(-c4ccn[nH]4)cc3)C[C@@H]2C1
InChIInChI=1S/C19H21N3O/c1-13-2-3-16-11-22(12-17(16)10-13)19(23)15-6-4-14(5-7-15)18-8-9-20-21-18/h2,4-9,16-17H,3,10-12H2,1H3,(H,20,21)/t16-,17+/m1/s1
InChIKeyGZCBBQCKTDFFHJ-SJORKVTESA-N
XLogP3.51
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]-[4-(1H-pyrazol-5-yl)phenyl]methanone 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 [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The IUPAC name of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone (CID 56865081) is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The canonical SMILES for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone is CC1=CC[C@@H]2CN(C(=O)c3ccc(-c4ccn[nH]4)cc3)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The InChIKey is GZCBBQCKTDFFHJ-SJORKVTESA-N. The full InChI is InChI=1S/C19H21N3O/c1-13-2-3-16-11-22(12-17(16)10-13)19(23)15-6-4-14(5-7-15)18-8-9-20-21-18/h2,4-9,16-17H,3,10-12H2,1H3,(H,20,21)/t16-,17+/m1/s1.
What are the key properties of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone has a molecular weight of 307.40 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 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]-[4-(1H-pyrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 56865081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).