5-O-tert-butyl 7-O-ethyl 2-(2-chlorophenyl)-8-oxo-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]azepine-5,7-dicarboxylate

C28H27ClF3N3O5 — CID 58732578

IUPAC5-O-tert-butyl 7-O-ethyl 2-(2-chlorophenyl)-8-oxo-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]azepine-5,7-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)Cc2c(nn(-c3ccccc3Cl)c2-c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C28H27ClF3N3O5/c1-5-39-25(37)19-15-34(26(38)40-27(2,3)4)14-18-22(24(19)36)33-35(21-9-7-6-8-20(21)29)23(18)16-10-12-17(13-11-16)28(30,31)32/h6-13,19H,5,14-15H2,1-4H3
InChIKeyCBOYKFBKLYQCHG-UHFFFAOYSA-N
MW577.99 g/mol
LogP6.32
Rot. Bonds4

About 5-O-tert-butyl 7-O-ethyl 2-(2-chlorophenyl)-8-oxo-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]azepine-5,7-dicarboxylate

5-O-tert-butyl 7-O-ethyl 2-(2-chlorophenyl)-8-oxo-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]azepine-5,7-dicarboxylate (PubChem CID 58732578) has the molecular formula C28H27ClF3N3O5 and a molecular weight of 577.99 g/mol. Its IUPAC name is 5-O-tert-butyl 7-O-ethyl 2-(2-chlorophenyl)-8-oxo-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]azepine-5,7-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 7-O-ethyl 2-(2-chlorophenyl)-8-oxo-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]azepine-5,7-dicarboxylate
PubChem CID58732578
Molecular FormulaC28H27ClF3N3O5
Molecular Weight577.99 g/mol
Exact Mass577.16
IUPAC Name5-O-tert-butyl 7-O-ethyl 2-(2-chlorophenyl)-8-oxo-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]azepine-5,7-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)Cc2c(nn(-c3ccccc3Cl)c2-c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C28H27ClF3N3O5/c1-5-39-25(37)19-15-34(26(38)40-27(2,3)4)14-18-22(24(19)36)33-35(21-9-7-6-8-20(21)29)23(18)16-10-12-17(13-11-16)28(30,31)32/h6-13,19H,5,14-15H2,1-4H3
InChIKeyCBOYKFBKLYQCHG-UHFFFAOYSA-N
XLogP6.32
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.99
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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ethyl 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]piperidine-4-carboxylate
CID 59632014
ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]acetate
CID 59581377
1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate
CID 97135989
ethyl 1-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidine-2-carboxylate
CID 59240234
ethyl 1-[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42758468
ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]oxyacetate
CID 66773063
ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate
CID 58760952
ethyl 1,3-diphenyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 25243551
tert-butyl [3-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl] carbonate
CID 122525871
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate
CID 155142117
trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate
CID 135067376

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 7-O-ethyl 2-(2-chlorophenyl)-8-oxo-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]azepine-5,7-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 7-O-ethyl 2-(2-chlorophenyl)-8-oxo-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]azepine-5,7-dicarboxylate (CID 58732578) is 5-O-tert-butyl 7-O-ethyl 2-(2-chlorophenyl)-8-oxo-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]azepine-5,7-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 7-O-ethyl 2-(2-chlorophenyl)-8-oxo-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]azepine-5,7-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 7-O-ethyl 2-(2-chlorophenyl)-8-oxo-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]azepine-5,7-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)Cc2c(nn(-c3ccccc3Cl)c2-c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 5-O-tert-butyl 7-O-ethyl 2-(2-chlorophenyl)-8-oxo-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]azepine-5,7-dicarboxylate?
The InChIKey is CBOYKFBKLYQCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N3O5/c1-5-39-25(37)19-15-34(26(38)40-27(2,3)4)14-18-22(24(19)36)33-35(21-9-7-6-8-20(21)29)23(18)16-10-12-17(13-11-16)28(30,31)32/h6-13,19H,5,14-15H2,1-4H3.
What are the key properties of 5-O-tert-butyl 7-O-ethyl 2-(2-chlorophenyl)-8-oxo-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]azepine-5,7-dicarboxylate?
5-O-tert-butyl 7-O-ethyl 2-(2-chlorophenyl)-8-oxo-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]azepine-5,7-dicarboxylate has a molecular weight of 577.99 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 7-O-ethyl 2-(2-chlorophenyl)-8-oxo-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]azepine-5,7-dicarboxylate is sourced from PubChem (CID 58732578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).