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

C21H20F5N3O3 — CID 121350826

IUPACpropan-2-yl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1n[nH]c2C(F)(F)F
InChIInChI=1S/C21H20F5N3O3/c1-10(2)32-19(31)12-8-29(18(30)11-5-6-13(22)14(23)7-11)9-20(3,4)15-16(12)27-28-17(15)21(24,25)26/h5-8,10H,9H2,1-4H3,(H,27,28)
InChIKeySDRQTRCULCAQLG-UHFFFAOYSA-N
MW457.40 g/mol
LogP4.43
Rot. Bonds3

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

propan-2-yl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate (PubChem CID 121350826) has the molecular formula C21H20F5N3O3 and a molecular weight of 457.40 g/mol. Its IUPAC name is propan-2-yl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
PubChem CID121350826
Molecular FormulaC21H20F5N3O3
Molecular Weight457.40 g/mol
Exact Mass457.14
IUPAC Namepropan-2-yl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1n[nH]c2C(F)(F)F
InChIInChI=1S/C21H20F5N3O3/c1-10(2)32-19(31)12-8-29(18(30)11-5-6-13(22)14(23)7-11)9-20(3,4)15-16(12)27-28-17(15)21(24,25)26/h5-8,10H,9H2,1-4H3,(H,27,28)
InChIKeySDRQTRCULCAQLG-UHFFFAOYSA-N
XLogP4.43
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 54.43
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-(3,4-difluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The IUPAC name of propan-2-yl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate (CID 121350826) is propan-2-yl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate.
What is the SMILES notation for propan-2-yl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The canonical SMILES for propan-2-yl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1n[nH]c2C(F)(F)F.
What is the InChIKey of propan-2-yl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The InChIKey is SDRQTRCULCAQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N3O3/c1-10(2)32-19(31)12-8-29(18(30)11-5-6-13(22)14(23)7-11)9-20(3,4)15-16(12)27-28-17(15)21(24,25)26/h5-8,10H,9H2,1-4H3,(H,27,28).
What are the key properties of propan-2-yl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
propan-2-yl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate has a molecular weight of 457.40 g/mol, XLogP of 4.43, 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-(3,4-difluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate is sourced from PubChem (CID 121350826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).