tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate

C21H22ClF3N4O3 — CID 118069373

IUPACtert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C2(C1)CC(F)(F)C2
InChIInChI=1S/C21H22ClF3N4O3/c1-19(2,3)32-18(31)28-7-14-15(17(26)30)16(11-4-5-13(23)12(22)6-11)27-29(14)20(10-28)8-21(24,25)9-20/h4-6H,7-10H2,1-3H3,(H2,26,30)
InChIKeyJRAQCSCPVYNQKA-UHFFFAOYSA-N
MW470.88 g/mol
LogP4.32
Rot. Bonds2

About tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate

tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate (PubChem CID 118069373) has the molecular formula C21H22ClF3N4O3 and a molecular weight of 470.88 g/mol. Its IUPAC name is tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate
PubChem CID118069373
Molecular FormulaC21H22ClF3N4O3
Molecular Weight470.88 g/mol
Exact Mass470.13
IUPAC Nametert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C2(C1)CC(F)(F)C2
InChIInChI=1S/C21H22ClF3N4O3/c1-19(2,3)32-18(31)28-7-14-15(17(26)30)16(11-4-5-13(23)12(22)6-11)27-29(14)20(10-28)8-21(24,25)9-20/h4-6H,7-10H2,1-3H3,(H2,26,30)
InChIKeyJRAQCSCPVYNQKA-UHFFFAOYSA-N
XLogP4.32
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-N-(3,3-difluorocyclobutyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,1'-cyclopropane]-3,5-dicarboxamide
CID 118062666
5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118071309
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
tert-butyl 2-(3-chloro-4-fluorophenyl)-3-cyano-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118071212
tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118085424
1'-acetyl-2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-azetidine]-3,5-dicarboxamide
CID 118085543
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-(3-fluoro-1,3-dimethylcyclobutyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061452
tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-7-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 123657294
(7R)-5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-2'-morpholin-4-ylspiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,1'-cyclopropane]-3,5-dicarboxamide
CID 144845387

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate?
The IUPAC name of 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) is tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate.
What is the SMILES notation for tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate?
The canonical SMILES for tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate is CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C2(C1)CC(F)(F)C2.
What is the InChIKey of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate?
The InChIKey is JRAQCSCPVYNQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O3/c1-19(2,3)32-18(31)28-7-14-15(17(26)30)16(11-4-5-13(23)12(22)6-11)27-29(14)20(10-28)8-21(24,25)9-20/h4-6H,7-10H2,1-3H3,(H2,26,30).
What are the key properties of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate?
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate has a molecular weight of 470.88 g/mol, XLogP of 4.32, 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)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate is sourced from PubChem (CID 118069373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).