(3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C18H18FN3O2 — CID 17023597

IUPAC(3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1c1cnn(Cc2cccc(F)c2)c1
InChIInChI=1S/C18H18FN3O2/c19-13-5-3-4-12(8-13)10-21-11-14(9-20-21)22-17(23)15-6-1-2-7-16(15)18(22)24/h3-5,8-9,11,15-16H,1-2,6-7,10H2/t15-,16+
InChIKeyYMYMVMQDCJLRGE-IYBDPMFKSA-N
MW327.36 g/mol
LogP2.75
Rot. Bonds3

About (3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 17023597) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is (3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID17023597
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name(3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1c1cnn(Cc2cccc(F)c2)c1
InChIInChI=1S/C18H18FN3O2/c19-13-5-3-4-12(8-13)10-21-11-14(9-20-21)22-17(23)15-6-1-2-7-16(15)18(22)24/h3-5,8-9,11,15-16H,1-2,6-7,10H2/t15-,16+
InChIKeyYMYMVMQDCJLRGE-IYBDPMFKSA-N
XLogP2.75
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 17023597) is (3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2CCCC[C@H]2C(=O)N1c1cnn(Cc2cccc(F)c2)c1.
What is the InChIKey of (3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is YMYMVMQDCJLRGE-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H18FN3O2/c19-13-5-3-4-12(8-13)10-21-11-14(9-20-21)22-17(23)15-6-1-2-7-16(15)18(22)24/h3-5,8-9,11,15-16H,1-2,6-7,10H2/t15-,16+.
What are the key properties of (3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 327.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 17023597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).