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

C19H19ClFN3O2 — CID 17023520

IUPAC(3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)nn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C19H19ClFN3O2/c1-11-8-17(22-23(11)10-12-6-7-13(21)9-16(12)20)24-18(25)14-4-2-3-5-15(14)19(24)26/h6-9,14-15H,2-5,10H2,1H3/t14-,15+
InChIKeyKOAFNYPJIFRHBD-GASCZTMLSA-N
MW375.83 g/mol
LogP3.71
Rot. Bonds3

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

(3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 17023520) has the molecular formula C19H19ClFN3O2 and a molecular weight of 375.83 g/mol. Its IUPAC name is (3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID17023520
Molecular FormulaC19H19ClFN3O2
Molecular Weight375.83 g/mol
Exact Mass375.11
IUPAC Name(3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)nn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C19H19ClFN3O2/c1-11-8-17(22-23(11)10-12-6-7-13(21)9-16(12)20)24-18(25)14-4-2-3-5-15(14)19(24)26/h6-9,14-15H,2-5,10H2,1H3/t14-,15+
InChIKeyKOAFNYPJIFRHBD-GASCZTMLSA-N
XLogP3.71
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 53.71
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-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 17023520) is (3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1cc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)nn1Cc1ccc(F)cc1Cl.
What is the InChIKey of (3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is KOAFNYPJIFRHBD-GASCZTMLSA-N. The full InChI is InChI=1S/C19H19ClFN3O2/c1-11-8-17(22-23(11)10-12-6-7-13(21)9-16(12)20)24-18(25)14-4-2-3-5-15(14)19(24)26/h6-9,14-15H,2-5,10H2,1H3/t14-,15+.
What are the key properties of (3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 375.83 g/mol, XLogP of 3.71, 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-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 17023520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).