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

C16H23N3O — CID 72876301

IUPAC[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
SMILESCCCn1ncc(C(=O)N2C[C@H]3CC=CC[C@H]3C2)c1C
InChIInChI=1S/C16H23N3O/c1-3-8-19-12(2)15(9-17-19)16(20)18-10-13-6-4-5-7-14(13)11-18/h4-5,9,13-14H,3,6-8,10-11H2,1-2H3/t13-,14+
InChIKeyCKRNXFXYNFDYCK-OKILXGFUSA-N
MW273.38 g/mol
LogP2.64
Rot. Bonds3

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

[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone (PubChem CID 72876301) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
PubChem CID72876301
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
SMILESCCCn1ncc(C(=O)N2C[C@H]3CC=CC[C@H]3C2)c1C
InChIInChI=1S/C16H23N3O/c1-3-8-19-12(2)15(9-17-19)16(20)18-10-13-6-4-5-7-14(13)11-18/h4-5,9,13-14H,3,6-8,10-11H2,1-2H3/t13-,14+
InChIKeyCKRNXFXYNFDYCK-OKILXGFUSA-N
XLogP2.64
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone?
The IUPAC name of [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone (CID 72876301) is [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone?
The canonical SMILES for [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone is CCCn1ncc(C(=O)N2C[C@H]3CC=CC[C@H]3C2)c1C.
What is the InChIKey of [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone?
The InChIKey is CKRNXFXYNFDYCK-OKILXGFUSA-N. The full InChI is InChI=1S/C16H23N3O/c1-3-8-19-12(2)15(9-17-19)16(20)18-10-13-6-4-5-7-14(13)11-18/h4-5,9,13-14H,3,6-8,10-11H2,1-2H3/t13-,14+.
What are the key properties of [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone?
[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone has a molecular weight of 273.38 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 72876301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).