(1S,3aR,7aS)-2-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid

C14H20BrN3O2 — CID 167754221

IUPAC(1S,3aR,7aS)-2-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
SMILESCn1ncc(Br)c1CN1C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)O
InChIInChI=1S/C14H20BrN3O2/c1-17-12(11(15)6-16-17)8-18-7-9-4-2-3-5-10(9)13(18)14(19)20/h6,9-10,13H,2-5,7-8H2,1H3,(H,19,20)/t9-,10-,13-/m0/s1
InChIKeyJBGPBMMQLQWMQJ-KWBADKCTSA-N
MW342.24 g/mol
LogP2.26
Rot. Bonds3

About (1S,3aR,7aS)-2-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid

(1S,3aR,7aS)-2-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid (PubChem CID 167754221) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is (1S,3aR,7aS)-2-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3aR,7aS)-2-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
PubChem CID167754221
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name(1S,3aR,7aS)-2-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
SMILESCn1ncc(Br)c1CN1C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)O
InChIInChI=1S/C14H20BrN3O2/c1-17-12(11(15)6-16-17)8-18-7-9-4-2-3-5-10(9)13(18)14(19)20/h6,9-10,13H,2-5,7-8H2,1H3,(H,19,20)/t9-,10-,13-/m0/s1
InChIKeyJBGPBMMQLQWMQJ-KWBADKCTSA-N
XLogP2.26
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3aR,7aS)-2-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aS)-2-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid?
The IUPAC name of (1S,3aR,7aS)-2-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid (CID 167754221) is (1S,3aR,7aS)-2-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid.
What is the SMILES notation for (1S,3aR,7aS)-2-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid?
The canonical SMILES for (1S,3aR,7aS)-2-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid is Cn1ncc(Br)c1CN1C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)O.
What is the InChIKey of (1S,3aR,7aS)-2-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid?
The InChIKey is JBGPBMMQLQWMQJ-KWBADKCTSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-17-12(11(15)6-16-17)8-18-7-9-4-2-3-5-10(9)13(18)14(19)20/h6,9-10,13H,2-5,7-8H2,1H3,(H,19,20)/t9-,10-,13-/m0/s1.
What are the key properties of (1S,3aR,7aS)-2-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid?
(1S,3aR,7aS)-2-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid has a molecular weight of 342.24 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aS)-2-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid is sourced from PubChem (CID 167754221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).