[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone

C12H17ClN4O — CID 51389669

IUPAC[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
SMILESCn1ncc(Cl)c1C(=O)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C12H17ClN4O/c1-15-11(10(13)7-14-15)12(18)17-6-5-16-4-2-3-9(16)8-17/h7,9H,2-6,8H2,1H3/t9-/m0/s1
InChIKeyIXWHZPUVYZZZKF-VIFPVBQESA-N
MW268.75 g/mol
LogP0.99
Rot. Bonds1

About [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone (PubChem CID 51389669) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
PubChem CID51389669
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
SMILESCn1ncc(Cl)c1C(=O)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C12H17ClN4O/c1-15-11(10(13)7-14-15)12(18)17-6-5-16-4-2-3-9(16)8-17/h7,9H,2-6,8H2,1H3/t9-/m0/s1
InChIKeyIXWHZPUVYZZZKF-VIFPVBQESA-N
XLogP0.99
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone with MolForge

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Related Compounds

1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)piperidine
CID 831977
4-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-3-carboxamide
CID 891856
(4-Chloro-2-methylpyrazol-3-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 6464556
ethyl 4-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinecarboxylate
CID 842664
4-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-5-carboxamide
CID 903070
4-Chloro-1-methylpyrazol-5-yl 2-methylpiperidyl ketone
CID 3569167
(4-Chloro-2-methylpyrazol-3-yl)-(4-propylpiperazin-1-yl)methanone
CID 6466398
(4-Chloro-2-methylpyrazol-3-yl)-morpholin-4-ylmethanone
CID 6470292
(4-chloro-1-ethylpyrazol-5-yl)-N,N-diethylcarboxamide
CID 19575784
4-chloro-N-[3-(dimethylamino)propyl]-1-ethylpyrazole-3-carboxamide
CID 19263350
4-chloro-N-[2-(diethylamino)ethyl]-1-ethylpyrazole-3-carboxamide
CID 19263507
4-chloro-N-[3-(diethylamino)propyl]-1-ethylpyrazole-3-carboxamide
CID 19263508

Frequently Asked Questions

What is the IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone?
The IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone (CID 51389669) is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone is Cn1ncc(Cl)c1C(=O)N1CCN2CCC[C@H]2C1.
What is the InChIKey of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone?
The InChIKey is IXWHZPUVYZZZKF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-15-11(10(13)7-14-15)12(18)17-6-5-16-4-2-3-9(16)8-17/h7,9H,2-6,8H2,1H3/t9-/m0/s1.
What are the key properties of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone?
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone has a molecular weight of 268.75 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 51389669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).