tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C22H27F2N3O3 — CID 155277275

IUPACtert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(C(=O)N3N=CCC3c3cc(F)ccc3F)CC2C1
InChIInChI=1S/C22H27F2N3O3/c1-22(2,3)30-21(29)26-11-14-8-13(9-15(14)12-26)20(28)27-19(6-7-25-27)17-10-16(23)4-5-18(17)24/h4-5,7,10,13-15,19H,6,8-9,11-12H2,1-3H3
InChIKeyKDBXRSLUFNKUJU-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.12
Rot. Bonds2

About tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 155277275) has the molecular formula C22H27F2N3O3 and a molecular weight of 419.47 g/mol. Its IUPAC name is tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID155277275
Molecular FormulaC22H27F2N3O3
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC Nametert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(C(=O)N3N=CCC3c3cc(F)ccc3F)CC2C1
InChIInChI=1S/C22H27F2N3O3/c1-22(2,3)30-21(29)26-11-14-8-13(9-15(14)12-26)20(28)27-19(6-7-25-27)17-10-16(23)4-5-18(17)24/h4-5,7,10,13-15,19H,6,8-9,11-12H2,1-3H3
InChIKeyKDBXRSLUFNKUJU-UHFFFAOYSA-N
XLogP4.12
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methanone
CID 163972356
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-chloro-4-isocyanopyrimidine;[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(4-isocyanopyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone
CID 167689863
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 155273183
tert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 155273165
tert-butyl (3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidine-1-carboxylate
CID 150109216
tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 170774019
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
2-[4-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 134522227
tert-butyl 2-(6-fluoroquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 162718984
bis[3-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methanone
CID 162768377
tert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate
CID 154734196
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 155277275) is tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC(C(=O)N3N=CCC3c3cc(F)ccc3F)CC2C1.
What is the InChIKey of tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is KDBXRSLUFNKUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3/c1-22(2,3)30-21(29)26-11-14-8-13(9-15(14)12-26)20(28)27-19(6-7-25-27)17-10-16(23)4-5-18(17)24/h4-5,7,10,13-15,19H,6,8-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 419.47 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 155277275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).