5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

C17H15F4N3O4 — CID 86346065

IUPAC5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CCCN(C(=O)OCc1ccc(F)c(C(F)(F)F)c1)C2
InChIInChI=1S/C17H15F4N3O4/c18-13-3-2-10(6-12(13)17(19,20)21)9-28-16(27)23-4-1-5-24-11(8-23)7-14(22-24)15(25)26/h2-3,6-7H,1,4-5,8-9H2,(H,25,26)
InChIKeyGGCXKTAMSRLXDE-UHFFFAOYSA-N
MW401.32 g/mol
LogP3.28
Rot. Bonds3

About 5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (PubChem CID 86346065) has the molecular formula C17H15F4N3O4 and a molecular weight of 401.32 g/mol. Its IUPAC name is 5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
PubChem CID86346065
Molecular FormulaC17H15F4N3O4
Molecular Weight401.32 g/mol
Exact Mass401.10
IUPAC Name5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CCCN(C(=O)OCc1ccc(F)c(C(F)(F)F)c1)C2
InChIInChI=1S/C17H15F4N3O4/c18-13-3-2-10(6-12(13)17(19,20)21)9-28-16(27)23-4-1-5-24-11(8-23)7-14(22-24)15(25)26/h2-3,6-7H,1,4-5,8-9H2,(H,25,26)
InChIKeyGGCXKTAMSRLXDE-UHFFFAOYSA-N
XLogP3.28
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The IUPAC name of 5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (CID 86346065) is 5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.
What is the SMILES notation for 5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The canonical SMILES for 5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is O=C(O)c1cc2n(n1)CCCN(C(=O)OCc1ccc(F)c(C(F)(F)F)c1)C2.
What is the InChIKey of 5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The InChIKey is GGCXKTAMSRLXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3O4/c18-13-3-2-10(6-12(13)17(19,20)21)9-28-16(27)23-4-1-5-24-11(8-23)7-14(22-24)15(25)26/h2-3,6-7H,1,4-5,8-9H2,(H,25,26).
What are the key properties of 5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid has a molecular weight of 401.32 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 86346065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).