(2S,5R)-5-(4,4-difluorobutyl)-2-methyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyridine

C12H20F2N2 — CID 166655081

IUPAC(2S,5R)-5-(4,4-difluorobutyl)-2-methyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyridine
SMILESC[C@H]1C=C2C[C@H](CCCC(F)F)CCN2N1
InChIInChI=1S/C12H20F2N2/c1-9-7-11-8-10(3-2-4-12(13)14)5-6-16(11)15-9/h7,9-10,12,15H,2-6,8H2,1H3/t9-,10+/m0/s1
InChIKeyBLGSHWIGWZTWIE-VHSXEESVSA-N
MW230.30 g/mol
LogP2.92
Rot. Bonds4

About (2S,5R)-5-(4,4-difluorobutyl)-2-methyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyridine

(2S,5R)-5-(4,4-difluorobutyl)-2-methyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyridine (PubChem CID 166655081) has the molecular formula C12H20F2N2 and a molecular weight of 230.30 g/mol. Its IUPAC name is (2S,5R)-5-(4,4-difluorobutyl)-2-methyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyridine.

Molecular Properties

Compound Name(2S,5R)-5-(4,4-difluorobutyl)-2-methyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyridine
PubChem CID166655081
Molecular FormulaC12H20F2N2
Molecular Weight230.30 g/mol
Exact Mass230.16
IUPAC Name(2S,5R)-5-(4,4-difluorobutyl)-2-methyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyridine
SMILESC[C@H]1C=C2C[C@H](CCCC(F)F)CCN2N1
InChIInChI=1S/C12H20F2N2/c1-9-7-11-8-10(3-2-4-12(13)14)5-6-16(11)15-9/h7,9-10,12,15H,2-6,8H2,1H3/t9-,10+/m0/s1
InChIKeyBLGSHWIGWZTWIE-VHSXEESVSA-N
XLogP2.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(4,4-difluorobutyl)-2-methyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyridine?
The IUPAC name of (2S,5R)-5-(4,4-difluorobutyl)-2-methyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyridine (CID 166655081) is (2S,5R)-5-(4,4-difluorobutyl)-2-methyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyridine.
What is the SMILES notation for (2S,5R)-5-(4,4-difluorobutyl)-2-methyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyridine?
The canonical SMILES for (2S,5R)-5-(4,4-difluorobutyl)-2-methyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyridine is C[C@H]1C=C2C[C@H](CCCC(F)F)CCN2N1.
What is the InChIKey of (2S,5R)-5-(4,4-difluorobutyl)-2-methyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyridine?
The InChIKey is BLGSHWIGWZTWIE-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20F2N2/c1-9-7-11-8-10(3-2-4-12(13)14)5-6-16(11)15-9/h7,9-10,12,15H,2-6,8H2,1H3/t9-,10+/m0/s1.
What are the key properties of (2S,5R)-5-(4,4-difluorobutyl)-2-methyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyridine?
(2S,5R)-5-(4,4-difluorobutyl)-2-methyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyridine has a molecular weight of 230.30 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(4,4-difluorobutyl)-2-methyl-1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyridine is sourced from PubChem (CID 166655081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).