ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate

C19H19F2N3O3 — CID 121358784

IUPACethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2cn[nH]c21
InChIInChI=1S/C19H19F2N3O3/c1-4-27-18(26)12-9-24(10-19(2,3)13-8-22-23-16(12)13)17(25)11-5-6-14(20)15(21)7-11/h5-9H,4,10H2,1-3H3,(H,22,23)
InChIKeyLMJUUIRFJXAFDH-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.03
Rot. Bonds3

About ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate

ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate (PubChem CID 121358784) has the molecular formula C19H19F2N3O3 and a molecular weight of 375.38 g/mol. Its IUPAC name is ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate
PubChem CID121358784
Molecular FormulaC19H19F2N3O3
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Nameethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2cn[nH]c21
InChIInChI=1S/C19H19F2N3O3/c1-4-27-18(26)12-9-24(10-19(2,3)13-8-22-23-16(12)13)17(25)11-5-6-14(20)15(21)7-11/h5-9H,4,10H2,1-3H3,(H,22,23)
InChIKeyLMJUUIRFJXAFDH-UHFFFAOYSA-N
XLogP3.03
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate?
The IUPAC name of ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate (CID 121358784) is ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate.
What is the SMILES notation for ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate?
The canonical SMILES for ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2cn[nH]c21.
What is the InChIKey of ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate?
The InChIKey is LMJUUIRFJXAFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3/c1-4-27-18(26)12-9-24(10-19(2,3)13-8-22-23-16(12)13)17(25)11-5-6-14(20)15(21)7-11/h5-9H,4,10H2,1-3H3,(H,22,23).
What are the key properties of ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate?
ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate is sourced from PubChem (CID 121358784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).