tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate

C22H26ClF3N4O3 — CID 123441722

IUPACtert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(F)CCn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1
InChIInChI=1S/C22H26ClF3N4O3/c1-21(2,3)33-20(32)29-9-4-7-22(25,26)8-10-30-16(12-29)17(19(27)31)18(28-30)13-5-6-15(24)14(23)11-13/h5-6,11H,4,7-10,12H2,1-3H3,(H2,27,31)
InChIKeyABQJFNFCKYWWLX-UHFFFAOYSA-N
MW486.92 g/mol
LogP5.00
Rot. Bonds2

About tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate

tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate (PubChem CID 123441722) has the molecular formula C22H26ClF3N4O3 and a molecular weight of 486.92 g/mol. Its IUPAC name is tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate
PubChem CID123441722
Molecular FormulaC22H26ClF3N4O3
Molecular Weight486.92 g/mol
Exact Mass486.16
IUPAC Nametert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(F)CCn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1
InChIInChI=1S/C22H26ClF3N4O3/c1-21(2,3)33-20(32)29-9-4-7-22(25,26)8-10-30-16(12-29)17(19(27)31)18(28-30)13-5-6-15(24)14(23)11-13/h5-6,11H,4,7-10,12H2,1-3H3,(H2,27,31)
InChIKeyABQJFNFCKYWWLX-UHFFFAOYSA-N
XLogP5.00
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate
CID 118069373
tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118085424
2-(3-chloro-4-fluorophenyl)-5-N-(1-methylcyclobutyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 123662925
tert-butyl 3-carbamoyl-2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118085438
2-(3-chloro-4-fluorophenyl)-5-N-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118071142
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118069376
2-(3-chloro-4-fluorophenyl)-5-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 160506733
5-amino-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 144845127
2-(3-chloro-4-fluorophenyl)-5-N-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 138749230
2-(3-chloro-4-fluorophenyl)-5-N-(3-fluoro-1,3-dimethylcyclobutyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061452
2-(3-chloro-4-fluorophenyl)-5-N-(4-fluoro-2-methylpentan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118087454
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-[(cyclopropylamino)-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 138749188

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate?
The IUPAC name of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate (CID 123441722) is tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate?
The canonical SMILES for tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate is CC(C)(C)OC(=O)N1CCCC(F)(F)CCn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1.
What is the InChIKey of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate?
The InChIKey is ABQJFNFCKYWWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N4O3/c1-21(2,3)33-20(32)29-9-4-7-22(25,26)8-10-30-16(12-29)17(19(27)31)18(28-30)13-5-6-15(24)14(23)11-13/h5-6,11H,4,7-10,12H2,1-3H3,(H2,27,31).
What are the key properties of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate?
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate has a molecular weight of 486.92 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate is sourced from PubChem (CID 123441722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).