(3aR,7aS)-2-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole

C15H23N3 — CID 56884723

IUPAC(3aR,7aS)-2-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCc1cnn(CCCN2C[C@H]3CC=CC[C@H]3C2)c1
InChIInChI=1S/C15H23N3/c1-13-9-16-18(10-13)8-4-7-17-11-14-5-2-3-6-15(14)12-17/h2-3,9-10,14-15H,4-8,11-12H2,1H3/t14-,15+
InChIKeyDFVJLIRTDNAVKU-GASCZTMLSA-N
MW245.37 g/mol
LogP2.48
Rot. Bonds4

About (3aR,7aS)-2-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole

(3aR,7aS)-2-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 56884723) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is (3aR,7aS)-2-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name(3aR,7aS)-2-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID56884723
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name(3aR,7aS)-2-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCc1cnn(CCCN2C[C@H]3CC=CC[C@H]3C2)c1
InChIInChI=1S/C15H23N3/c1-13-9-16-18(10-13)8-4-7-17-11-14-5-2-3-6-15(14)12-17/h2-3,9-10,14-15H,4-8,11-12H2,1H3/t14-,15+
InChIKeyDFVJLIRTDNAVKU-GASCZTMLSA-N
XLogP2.48
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.48
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)-2-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of (3aR,7aS)-2-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole (CID 56884723) is (3aR,7aS)-2-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for (3aR,7aS)-2-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for (3aR,7aS)-2-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole is Cc1cnn(CCCN2C[C@H]3CC=CC[C@H]3C2)c1.
What is the InChIKey of (3aR,7aS)-2-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is DFVJLIRTDNAVKU-GASCZTMLSA-N. The full InChI is InChI=1S/C15H23N3/c1-13-9-16-18(10-13)8-4-7-17-11-14-5-2-3-6-15(14)12-17/h2-3,9-10,14-15H,4-8,11-12H2,1H3/t14-,15+.
What are the key properties of (3aR,7aS)-2-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole?
(3aR,7aS)-2-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 245.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 56884723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).