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

C13H14F3N3O2 — CID 19583864

IUPAC(3aS,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1[nH]nc(C(F)(F)F)c1N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C13H14F3N3O2/c1-6-9(10(18-17-6)13(14,15)16)19-11(20)7-4-2-3-5-8(7)12(19)21/h7-8H,2-5H2,1H3,(H,17,18)/t7-,8+
InChIKeyLACLRVRRQXTGGN-OCAPTIKFSA-N
MW301.27 g/mol
LogP2.42
Rot. Bonds1

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

(3aS,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 19583864) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is (3aS,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID19583864
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name(3aS,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1[nH]nc(C(F)(F)F)c1N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C13H14F3N3O2/c1-6-9(10(18-17-6)13(14,15)16)19-11(20)7-4-2-3-5-8(7)12(19)21/h7-8H,2-5H2,1H3,(H,17,18)/t7-,8+
InChIKeyLACLRVRRQXTGGN-OCAPTIKFSA-N
XLogP2.42
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 19583864) is (3aS,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1[nH]nc(C(F)(F)F)c1N1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of (3aS,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is LACLRVRRQXTGGN-OCAPTIKFSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-6-9(10(18-17-6)13(14,15)16)19-11(20)7-4-2-3-5-8(7)12(19)21/h7-8H,2-5H2,1H3,(H,17,18)/t7-,8+.
What are the key properties of (3aS,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 301.27 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 19583864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).