(3aR,7aS)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole

C16H23N3 — CID 131900175

IUPAC(3aR,7aS)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESC=CCn1ncc(CN2C[C@H]3CC=CC[C@H]3C2)c1C
InChIInChI=1S/C16H23N3/c1-3-8-19-13(2)16(9-17-19)12-18-10-14-6-4-5-7-15(14)11-18/h3-5,9,14-15H,1,6-8,10-12H2,2H3/t14-,15+
InChIKeyVOHASFDRUJAHHP-GASCZTMLSA-N
MW257.38 g/mol
LogP2.78
Rot. Bonds4

About (3aR,7aS)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole

(3aR,7aS)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 131900175) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is (3aR,7aS)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name(3aR,7aS)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID131900175
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name(3aR,7aS)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESC=CCn1ncc(CN2C[C@H]3CC=CC[C@H]3C2)c1C
InChIInChI=1S/C16H23N3/c1-3-8-19-13(2)16(9-17-19)12-18-10-14-6-4-5-7-15(14)11-18/h3-5,9,14-15H,1,6-8,10-12H2,2H3/t14-,15+
InChIKeyVOHASFDRUJAHHP-GASCZTMLSA-N
XLogP2.78
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.78
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-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of (3aR,7aS)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole (CID 131900175) is (3aR,7aS)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for (3aR,7aS)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for (3aR,7aS)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole is C=CCn1ncc(CN2C[C@H]3CC=CC[C@H]3C2)c1C.
What is the InChIKey of (3aR,7aS)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is VOHASFDRUJAHHP-GASCZTMLSA-N. The full InChI is InChI=1S/C16H23N3/c1-3-8-19-13(2)16(9-17-19)12-18-10-14-6-4-5-7-15(14)11-18/h3-5,9,14-15H,1,6-8,10-12H2,2H3/t14-,15+.
What are the key properties of (3aR,7aS)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole?
(3aR,7aS)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 257.38 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 131900175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).