tert-butyl 3-[4-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C22H31F2N5O4 — CID 121484412

IUPACtert-butyl 3-[4-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC1Cn2ncc(N3CC(C)(C(=O)N4CCC(F)(F)C4)CC3=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31F2N5O4/c1-14-10-29-16(11-27(14)19(32)33-20(2,3)4)15(9-25-29)28-12-21(5,8-17(28)30)18(31)26-7-6-22(23,24)13-26/h9,14H,6-8,10-13H2,1-5H3
InChIKeyZIKXWDBNESOXEW-UHFFFAOYSA-N
MW467.52 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl 3-[4-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 3-[4-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 121484412) has the molecular formula C22H31F2N5O4 and a molecular weight of 467.52 g/mol. Its IUPAC name is tert-butyl 3-[4-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID121484412
Molecular FormulaC22H31F2N5O4
Molecular Weight467.52 g/mol
Exact Mass467.23
IUPAC Nametert-butyl 3-[4-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC1Cn2ncc(N3CC(C)(C(=O)N4CCC(F)(F)C4)CC3=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31F2N5O4/c1-14-10-29-16(11-27(14)19(32)33-20(2,3)4)15(9-25-29)28-12-21(5,8-17(28)30)18(31)26-7-6-22(23,24)13-26/h9,14H,6-8,10-13H2,1-5H3
InChIKeyZIKXWDBNESOXEW-UHFFFAOYSA-N
XLogP2.63
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-[4-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 121484412) is tert-butyl 3-[4-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC1Cn2ncc(N3CC(C)(C(=O)N4CCC(F)(F)C4)CC3=O)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[4-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is ZIKXWDBNESOXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N5O4/c1-14-10-29-16(11-27(14)19(32)33-20(2,3)4)15(9-25-29)28-12-21(5,8-17(28)30)18(31)26-7-6-22(23,24)13-26/h9,14H,6-8,10-13H2,1-5H3.
What are the key properties of tert-butyl 3-[4-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-[4-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 121484412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).