(8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine

C12H17ClF2N4 — CID 139013969

IUPAC(8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine
SMILESFC1(F)C[C@H]2CN(CCn3cc(Cl)cn3)CCN2C1
InChIInChI=1S/C12H17ClF2N4/c13-10-6-16-19(7-10)4-2-17-1-3-18-9-12(14,15)5-11(18)8-17/h6-7,11H,1-5,8-9H2/t11-/m0/s1
InChIKeyDBTJTTSEKJYNAH-NSHDSACASA-N
MW290.74 g/mol
LogP1.56
Rot. Bonds3

About (8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine

(8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine (PubChem CID 139013969) has the molecular formula C12H17ClF2N4 and a molecular weight of 290.74 g/mol. Its IUPAC name is (8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine
PubChem CID139013969
Molecular FormulaC12H17ClF2N4
Molecular Weight290.74 g/mol
Exact Mass290.11
IUPAC Name(8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine
SMILESFC1(F)C[C@H]2CN(CCn3cc(Cl)cn3)CCN2C1
InChIInChI=1S/C12H17ClF2N4/c13-10-6-16-19(7-10)4-2-17-1-3-18-9-12(14,15)5-11(18)8-17/h6-7,11H,1-5,8-9H2/t11-/m0/s1
InChIKeyDBTJTTSEKJYNAH-NSHDSACASA-N
XLogP1.56
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.74
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine?
The IUPAC name of (8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine (CID 139013969) is (8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine?
The canonical SMILES for (8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine is FC1(F)C[C@H]2CN(CCn3cc(Cl)cn3)CCN2C1.
What is the InChIKey of (8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine?
The InChIKey is DBTJTTSEKJYNAH-NSHDSACASA-N. The full InChI is InChI=1S/C12H17ClF2N4/c13-10-6-16-19(7-10)4-2-17-1-3-18-9-12(14,15)5-11(18)8-17/h6-7,11H,1-5,8-9H2/t11-/m0/s1.
What are the key properties of (8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine?
(8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine has a molecular weight of 290.74 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 139013969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).