1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C16H20ClF3N4O — CID 4767685

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)N1CCN2CCCC2C1
InChIInChI=1S/C16H20ClF3N4O/c17-13-14(10-3-4-10)24(21-15(13)16(18,19)20)9-12(25)23-7-6-22-5-1-2-11(22)8-23/h10-11H,1-9H2
InChIKeyRNKTUUDXBRIIJB-UHFFFAOYSA-N
MW376.81 g/mol
LogP2.74
Rot. Bonds3

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 4767685) has the molecular formula C16H20ClF3N4O and a molecular weight of 376.81 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID4767685
Molecular FormulaC16H20ClF3N4O
Molecular Weight376.81 g/mol
Exact Mass376.13
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)N1CCN2CCCC2C1
InChIInChI=1S/C16H20ClF3N4O/c17-13-14(10-3-4-10)24(21-15(13)16(18,19)20)9-12(25)23-7-6-22-5-1-2-11(22)8-23/h10-11H,1-9H2
InChIKeyRNKTUUDXBRIIJB-UHFFFAOYSA-N
XLogP2.74
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 4767685) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)N1CCN2CCCC2C1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is RNKTUUDXBRIIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N4O/c17-13-14(10-3-4-10)24(21-15(13)16(18,19)20)9-12(25)23-7-6-22-5-1-2-11(22)8-23/h10-11H,1-9H2.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 376.81 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 4767685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).