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

C13H15N3O2 — CID 98408871

IUPAC(3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1[nH]ncc1CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C13H15N3O2/c1-8-9(6-14-15-8)7-16-12(17)10-4-2-3-5-11(10)13(16)18/h2-3,6,10-11H,4-5,7H2,1H3,(H,14,15)/t10-,11+
InChIKeyFARBZQBBKWVEMR-PHIMTYICSA-N
MW245.28 g/mol
LogP1.17
Rot. Bonds2

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

(3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 98408871) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is (3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID98408871
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name(3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1[nH]ncc1CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C13H15N3O2/c1-8-9(6-14-15-8)7-16-12(17)10-4-2-3-5-11(10)13(16)18/h2-3,6,10-11H,4-5,7H2,1H3,(H,14,15)/t10-,11+
InChIKeyFARBZQBBKWVEMR-PHIMTYICSA-N
XLogP1.17
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidine-2,6-dione
CID 60977012
(3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7917657
3,3-dimethyl-1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 65298014
(3aR,7aS)-2-[(5-amino-1-methylpyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104963257
5-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513092
3-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-azaspiro[5.5]undecane-2,4-dione
CID 60977456
(3aS,7aR)-2-[[4-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7640183
N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclopent-3-ene-1-carboxamide
CID 64766749
3-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-phenylpyrrolidine-2,5-dione
CID 60977307
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98346033
4-[(5-methyl-1H-pyrazol-4-yl)methyl]thiomorpholine
CID 131089524

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 98408871) is (3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1[nH]ncc1CN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FARBZQBBKWVEMR-PHIMTYICSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8-9(6-14-15-8)7-16-12(17)10-4-2-3-5-11(10)13(16)18/h2-3,6,10-11H,4-5,7H2,1H3,(H,14,15)/t10-,11+.
What are the key properties of (3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 245.28 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 98408871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).