(3aR,4S,7S,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C13H12F3N3O3 — CID 98273632

IUPAC(3aR,4S,7S,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1[nH]nc(C(F)(F)F)c1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C13H12F3N3O3/c1-4-9(10(18-17-4)13(14,15)16)19-11(20)7-5-2-3-6(22-5)8(7)12(19)21/h5-8H,2-3H2,1H3,(H,17,18)/t5-,6-,7-,8-/m0/s1
InChIKeyCZHIZGLGSAHFDL-XAMCCFCMSA-N
MW315.25 g/mol
LogP1.40
Rot. Bonds1

About (3aR,4S,7S,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7S,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98273632) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7S,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98273632
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Name(3aR,4S,7S,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1[nH]nc(C(F)(F)F)c1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C13H12F3N3O3/c1-4-9(10(18-17-4)13(14,15)16)19-11(20)7-5-2-3-6(22-5)8(7)12(19)21/h5-8H,2-3H2,1H3,(H,17,18)/t5-,6-,7-,8-/m0/s1
InChIKeyCZHIZGLGSAHFDL-XAMCCFCMSA-N
XLogP1.40
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
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,4S,7S,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7S,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 98273632) is (3aR,4S,7S,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7S,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7S,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is Cc1[nH]nc(C(F)(F)F)c1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4S,7S,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is CZHIZGLGSAHFDL-XAMCCFCMSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c1-4-9(10(18-17-4)13(14,15)16)19-11(20)7-5-2-3-6(22-5)8(7)12(19)21/h5-8H,2-3H2,1H3,(H,17,18)/t5-,6-,7-,8-/m0/s1.
What are the key properties of (3aR,4S,7S,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7S,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 315.25 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98273632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).