2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]

C15H13ClF3N3 — CID 118062343

IUPAC2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]
SMILESFc1ccc(-c2cc3n(n2)C2(CNC3)CC(F)(F)C2)cc1Cl
InChIInChI=1S/C15H13ClF3N3/c16-11-3-9(1-2-12(11)17)13-4-10-5-20-8-14(22(10)21-13)6-15(18,19)7-14/h1-4,20H,5-8H2
InChIKeyIDLJRJBYZMNSHC-UHFFFAOYSA-N
MW327.74 g/mol
LogP3.57
Rot. Bonds1

About 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]

2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane] (PubChem CID 118062343) has the molecular formula C15H13ClF3N3 and a molecular weight of 327.74 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane].

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]
PubChem CID118062343
Molecular FormulaC15H13ClF3N3
Molecular Weight327.74 g/mol
Exact Mass327.08
IUPAC Name2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]
SMILESFc1ccc(-c2cc3n(n2)C2(CNC3)CC(F)(F)C2)cc1Cl
InChIInChI=1S/C15H13ClF3N3/c16-11-3-9(1-2-12(11)17)13-4-10-5-20-8-14(22(10)21-13)6-15(18,19)7-14/h1-4,20H,5-8H2
InChIKeyIDLJRJBYZMNSHC-UHFFFAOYSA-N
XLogP3.57
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.74
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane] (CID 118062343) is 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane].
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane] is Fc1ccc(-c2cc3n(n2)C2(CNC3)CC(F)(F)C2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]?
The InChIKey is IDLJRJBYZMNSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3/c16-11-3-9(1-2-12(11)17)13-4-10-5-20-8-14(22(10)21-13)6-15(18,19)7-14/h1-4,20H,5-8H2.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]?
2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane] has a molecular weight of 327.74 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrazine-7,3'-cyclobutane] is sourced from PubChem (CID 118062343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).