propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate

C21H21F4N3O3 — CID 121358718

IUPACpropan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2cccc(F)c2)CC(C)(C)c2c1n[nH]c2C(F)(F)F
InChIInChI=1S/C21H21F4N3O3/c1-11(2)31-19(30)14-9-28(18(29)12-6-5-7-13(22)8-12)10-20(3,4)15-16(14)26-27-17(15)21(23,24)25/h5-9,11H,10H2,1-4H3,(H,26,27)
InChIKeyTYKZFOWORXSXLN-UHFFFAOYSA-N
MW439.41 g/mol
LogP4.29
Rot. Bonds3

About propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate

propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate (PubChem CID 121358718) has the molecular formula C21H21F4N3O3 and a molecular weight of 439.41 g/mol. Its IUPAC name is propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
PubChem CID121358718
Molecular FormulaC21H21F4N3O3
Molecular Weight439.41 g/mol
Exact Mass439.15
IUPAC Namepropan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2cccc(F)c2)CC(C)(C)c2c1n[nH]c2C(F)(F)F
InChIInChI=1S/C21H21F4N3O3/c1-11(2)31-19(30)14-9-28(18(29)12-6-5-7-13(22)8-12)10-20(3,4)15-16(14)26-27-17(15)21(23,24)25/h5-9,11H,10H2,1-4H3,(H,26,27)
InChIKeyTYKZFOWORXSXLN-UHFFFAOYSA-N
XLogP4.29
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The IUPAC name of propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate (CID 121358718) is propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate.
What is the SMILES notation for propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The canonical SMILES for propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2cccc(F)c2)CC(C)(C)c2c1n[nH]c2C(F)(F)F.
What is the InChIKey of propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The InChIKey is TYKZFOWORXSXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O3/c1-11(2)31-19(30)14-9-28(18(29)12-6-5-7-13(22)8-12)10-20(3,4)15-16(14)26-27-17(15)21(23,24)25/h5-9,11H,10H2,1-4H3,(H,26,27).
What are the key properties of propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate has a molecular weight of 439.41 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate is sourced from PubChem (CID 121358718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).