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

C15H20ClF3N4O — CID 4768154

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)N1CCN2CCCC2C1
InChIInChI=1S/C15H20ClF3N4O/c1-9-12(16)13(15(17,18)19)20-23(9)10(2)14(24)22-7-6-21-5-3-4-11(21)8-22/h10-11H,3-8H2,1-2H3
InChIKeyWSKGCQSIOAFMOM-UHFFFAOYSA-N
MW364.80 g/mol
LogP2.73
Rot. Bonds2

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

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (PubChem CID 4768154) has the molecular formula C15H20ClF3N4O and a molecular weight of 364.80 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-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
PubChem CID4768154
Molecular FormulaC15H20ClF3N4O
Molecular Weight364.80 g/mol
Exact Mass364.13
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)N1CCN2CCCC2C1
InChIInChI=1S/C15H20ClF3N4O/c1-9-12(16)13(15(17,18)19)20-23(9)10(2)14(24)22-7-6-21-5-3-4-11(21)8-22/h10-11H,3-8H2,1-2H3
InChIKeyWSKGCQSIOAFMOM-UHFFFAOYSA-N
XLogP2.73
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 52.73
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-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one with MolForge

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 4768346
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CID 110281032
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)propan-1-one
CID 4769088
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 91956630
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 110281475
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide
CID 19531891
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxypropan-1-one
CID 115597897
(2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
CID 51428154
[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(3-piperidin-1-ylazetidin-1-yl)methanone
CID 118794649
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
CID 95589917
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]propanamide
CID 110280816
(2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
CID 63151458

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-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (CID 4768154) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.
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-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)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-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The InChIKey is WSKGCQSIOAFMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3N4O/c1-9-12(16)13(15(17,18)19)20-23(9)10(2)14(24)22-7-6-21-5-3-4-11(21)8-22/h10-11H,3-8H2,1-2H3.
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-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one has a molecular weight of 364.80 g/mol, XLogP of 2.73, 2 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-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 4768154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).