tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C17H19ClFN3O2 — CID 170327871

IUPACtert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(-c3ccc(Cl)cc3F)cc2C1
InChIInChI=1S/C17H19ClFN3O2/c1-17(2,3)24-16(23)21-6-7-22-12(10-21)9-15(20-22)13-5-4-11(18)8-14(13)19/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyMFTBPQVODMPSJV-UHFFFAOYSA-N
MW351.81 g/mol
LogP4.09
Rot. Bonds1

About tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 170327871) has the molecular formula C17H19ClFN3O2 and a molecular weight of 351.81 g/mol. Its IUPAC name is tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID170327871
Molecular FormulaC17H19ClFN3O2
Molecular Weight351.81 g/mol
Exact Mass351.11
IUPAC Nametert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(-c3ccc(Cl)cc3F)cc2C1
InChIInChI=1S/C17H19ClFN3O2/c1-17(2,3)24-16(23)21-6-7-22-12(10-21)9-15(20-22)13-5-4-11(18)8-14(13)19/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyMFTBPQVODMPSJV-UHFFFAOYSA-N
XLogP4.09
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 170327871) is tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2nc(-c3ccc(Cl)cc3F)cc2C1.
What is the InChIKey of tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is MFTBPQVODMPSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O2/c1-17(2,3)24-16(23)21-6-7-22-12(10-21)9-15(20-22)13-5-4-11(18)8-14(13)19/h4-5,8-9H,6-7,10H2,1-3H3.
What are the key properties of tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 351.81 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 170327871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).