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

C18H21F2N3O2 — CID 122419936

IUPACtert-butyl 3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC1Cn2ncc(-c3ccc(F)cc3F)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H21F2N3O2/c1-11-9-23-16(10-22(11)17(24)25-18(2,3)4)14(8-21-23)13-6-5-12(19)7-15(13)20/h5-8,11H,9-10H2,1-4H3
InChIKeyUHANLFMZKZLVOK-UHFFFAOYSA-N
MW349.38 g/mol
LogP3.97
Rot. Bonds1

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

tert-butyl 3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 122419936) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is tert-butyl 3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID122419936
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Nametert-butyl 3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC1Cn2ncc(-c3ccc(F)cc3F)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H21F2N3O2/c1-11-9-23-16(10-22(11)17(24)25-18(2,3)4)14(8-21-23)13-6-5-12(19)7-15(13)20/h5-8,11H,9-10H2,1-4H3
InChIKeyUHANLFMZKZLVOK-UHFFFAOYSA-N
XLogP3.97
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 122419936) is tert-butyl 3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC1Cn2ncc(-c3ccc(F)cc3F)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is UHANLFMZKZLVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-11-9-23-16(10-22(11)17(24)25-18(2,3)4)14(8-21-23)13-6-5-12(19)7-15(13)20/h5-8,11H,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 349.38 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 122419936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).