(3aR,7aS)-2-[(5-amino-1-methylpyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C13H16N4O2 — CID 104963257

IUPAC(3aR,7aS)-2-[(5-amino-1-methylpyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCn1ncc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1N
InChIInChI=1S/C13H16N4O2/c1-16-11(14)8(6-15-16)7-17-12(18)9-4-2-3-5-10(9)13(17)19/h2-3,6,9-10H,4-5,7,14H2,1H3/t9-,10+
InChIKeyOJQRVVWQGYOAOY-AOOOYVTPSA-N
MW260.30 g/mol
LogP0.45
Rot. Bonds2

About (3aR,7aS)-2-[(5-amino-1-methylpyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[(5-amino-1-methylpyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 104963257) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is (3aR,7aS)-2-[(5-amino-1-methylpyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[(5-amino-1-methylpyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID104963257
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name(3aR,7aS)-2-[(5-amino-1-methylpyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCn1ncc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1N
InChIInChI=1S/C13H16N4O2/c1-16-11(14)8(6-15-16)7-17-12(18)9-4-2-3-5-10(9)13(17)19/h2-3,6,9-10H,4-5,7,14H2,1H3/t9-,10+
InChIKeyOJQRVVWQGYOAOY-AOOOYVTPSA-N
XLogP0.45
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[(5-amino-1-methylpyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[(5-amino-1-methylpyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 104963257) is (3aR,7aS)-2-[(5-amino-1-methylpyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[(5-amino-1-methylpyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[(5-amino-1-methylpyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cn1ncc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1N.
What is the InChIKey of (3aR,7aS)-2-[(5-amino-1-methylpyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is OJQRVVWQGYOAOY-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-16-11(14)8(6-15-16)7-17-12(18)9-4-2-3-5-10(9)13(17)19/h2-3,6,9-10H,4-5,7,14H2,1H3/t9-,10+.
What are the key properties of (3aR,7aS)-2-[(5-amino-1-methylpyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[(5-amino-1-methylpyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 260.30 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[(5-amino-1-methylpyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 104963257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).