(3aR,7aR)-2-[3-(pyrazol-1-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H17N3O2 — CID 98452653

IUPAC(3aR,7aR)-2-[3-(pyrazol-1-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1cccc(Cn2cccn2)c1
InChIInChI=1S/C18H17N3O2/c22-17-15-7-1-2-8-16(15)18(23)21(17)14-6-3-5-13(11-14)12-20-10-4-9-19-20/h1-6,9-11,15-16H,7-8,12H2/t15-,16-/m1/s1
InChIKeyXXHYBVJGODYPRP-HZPDHXFCSA-N
MW307.35 g/mol
LogP2.39
Rot. Bonds3

About (3aR,7aR)-2-[3-(pyrazol-1-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[3-(pyrazol-1-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 98452653) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3aR,7aR)-2-[3-(pyrazol-1-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[3-(pyrazol-1-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID98452653
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name(3aR,7aR)-2-[3-(pyrazol-1-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1cccc(Cn2cccn2)c1
InChIInChI=1S/C18H17N3O2/c22-17-15-7-1-2-8-16(15)18(23)21(17)14-6-3-5-13(11-14)12-20-10-4-9-19-20/h1-6,9-11,15-16H,7-8,12H2/t15-,16-/m1/s1
InChIKeyXXHYBVJGODYPRP-HZPDHXFCSA-N
XLogP2.39
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 866454
2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 71834328
(3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98345775
2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4577746
2-[3-(pyrazol-1-ylmethyl)phenyl]acetaldehyde
CID 123588781
3-(pyrazol-1-ylmethyl)phenol
CID 24745197
trimethyl-[3-(pyrazol-1-ylmethyl)phenyl]silane
CID 141433506
(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98346033
1-methyl-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine
CID 141348331
(3S)-1-ethyl-3-[3-(pyrazol-1-ylmethyl)anilino]pyrrolidine-2,5-dione
CID 98419532
2,4-dioxo-1-[3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile
CID 53497939
12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carbaldehyde
CID 145206906

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[3-(pyrazol-1-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[3-(pyrazol-1-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 98452653) is (3aR,7aR)-2-[3-(pyrazol-1-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[3-(pyrazol-1-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[3-(pyrazol-1-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1cccc(Cn2cccn2)c1.
What is the InChIKey of (3aR,7aR)-2-[3-(pyrazol-1-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is XXHYBVJGODYPRP-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H17N3O2/c22-17-15-7-1-2-8-16(15)18(23)21(17)14-6-3-5-13(11-14)12-20-10-4-9-19-20/h1-6,9-11,15-16H,7-8,12H2/t15-,16-/m1/s1.
What are the key properties of (3aR,7aR)-2-[3-(pyrazol-1-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[3-(pyrazol-1-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 307.35 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[3-(pyrazol-1-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 98452653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).