tert-butyl (6R)-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C18H22FN3O2 — CID 122419944

IUPACtert-butyl (6R)-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@@H]1Cn2ncc(-c3ccc(F)cc3)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22FN3O2/c1-12-10-22-16(11-21(12)17(23)24-18(2,3)4)15(9-20-22)13-5-7-14(19)8-6-13/h5-9,12H,10-11H2,1-4H3/t12-/m1/s1
InChIKeyKLSAHUCLIYCFCW-GFCCVEGCSA-N
MW331.39 g/mol
LogP3.83
Rot. Bonds1

About tert-butyl (6R)-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl (6R)-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 122419944) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is tert-butyl (6R)-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID122419944
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Nametert-butyl (6R)-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@@H]1Cn2ncc(-c3ccc(F)cc3)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22FN3O2/c1-12-10-22-16(11-21(12)17(23)24-18(2,3)4)15(9-20-22)13-5-7-14(19)8-6-13/h5-9,12H,10-11H2,1-4H3/t12-/m1/s1
InChIKeyKLSAHUCLIYCFCW-GFCCVEGCSA-N
XLogP3.83
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (6R)-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 122419944) is tert-butyl (6R)-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (6R)-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (6R)-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@@H]1Cn2ncc(-c3ccc(F)cc3)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6R)-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is KLSAHUCLIYCFCW-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-12-10-22-16(11-21(12)17(23)24-18(2,3)4)15(9-20-22)13-5-7-14(19)8-6-13/h5-9,12H,10-11H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (6R)-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6R)-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 331.39 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 122419944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).