6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylic acid

C23H18F3N3O3 — CID 121350818

IUPAC6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylic acid
SMILESCC1(C)CN(C(=O)c2ccc(F)c(F)c2)C=C(C(=O)O)c2[nH]nc(-c3ccc(F)cc3)c21
InChIInChI=1S/C23H18F3N3O3/c1-23(2)11-29(21(30)13-5-8-16(25)17(26)9-13)10-15(22(31)32)20-18(23)19(27-28-20)12-3-6-14(24)7-4-12/h3-10H,11H2,1-2H3,(H,27,28)(H,31,32)
InChIKeyONOYSJRCSSMSQW-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.35
Rot. Bonds3

About 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylic acid

6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylic acid (PubChem CID 121350818) has the molecular formula C23H18F3N3O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylic acid.

Molecular Properties

Compound Name6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylic acid
PubChem CID121350818
Molecular FormulaC23H18F3N3O3
Molecular Weight441.41 g/mol
Exact Mass441.13
IUPAC Name6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylic acid
SMILESCC1(C)CN(C(=O)c2ccc(F)c(F)c2)C=C(C(=O)O)c2[nH]nc(-c3ccc(F)cc3)c21
InChIInChI=1S/C23H18F3N3O3/c1-23(2)11-29(21(30)13-5-8-16(25)17(26)9-13)10-15(22(31)32)20-18(23)19(27-28-20)12-3-6-14(24)7-4-12/h3-10H,11H2,1-2H3,(H,27,28)(H,31,32)
InChIKeyONOYSJRCSSMSQW-UHFFFAOYSA-N
XLogP4.35
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylic acid?
The IUPAC name of 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylic acid (CID 121350818) is 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylic acid.
What is the SMILES notation for 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylic acid?
The canonical SMILES for 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylic acid is CC1(C)CN(C(=O)c2ccc(F)c(F)c2)C=C(C(=O)O)c2[nH]nc(-c3ccc(F)cc3)c21.
What is the InChIKey of 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylic acid?
The InChIKey is ONOYSJRCSSMSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3/c1-23(2)11-29(21(30)13-5-8-16(25)17(26)9-13)10-15(22(31)32)20-18(23)19(27-28-20)12-3-6-14(24)7-4-12/h3-10H,11H2,1-2H3,(H,27,28)(H,31,32).
What are the key properties of 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylic acid?
6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylic acid has a molecular weight of 441.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylic acid is sourced from PubChem (CID 121350818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).