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

C17H19ClN4O — CID 129403659

IUPAC[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(4-chlorophenyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2ccc(Cl)cc2)c1)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C17H19ClN4O/c18-14-3-5-15(6-4-14)22-11-13(10-19-22)17(23)21-9-8-20-7-1-2-16(20)12-21/h3-6,10-11,16H,1-2,7-9,12H2/t16-/m0/s1
InChIKeyYSTFJJSXWZTKOJ-INIZCTEOSA-N
MW330.82 g/mol
LogP2.45
Rot. Bonds2

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

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(4-chlorophenyl)pyrazol-4-yl]methanone (PubChem CID 129403659) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(4-chlorophenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(4-chlorophenyl)pyrazol-4-yl]methanone
PubChem CID129403659
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(4-chlorophenyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2ccc(Cl)cc2)c1)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C17H19ClN4O/c18-14-3-5-15(6-4-14)22-11-13(10-19-22)17(23)21-9-8-20-7-1-2-16(20)12-21/h3-6,10-11,16H,1-2,7-9,12H2/t16-/m0/s1
InChIKeyYSTFJJSXWZTKOJ-INIZCTEOSA-N
XLogP2.45
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 52.45
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]-[1-(4-chlorophenyl)pyrazol-4-yl]methanone with MolForge

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Related Compounds

[1-(4-chlorophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996323
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 128954239
[1-(4-chlorophenyl)pyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638145
[1-(4-chlorophenyl)pyrazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 46489017
1-[4-[4-[1-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 55770613
2-[(2R)-4-[1-(4-chlorophenyl)pyrazole-4-carbonyl]morpholin-2-yl]acetic acid
CID 124705038
2-[4-[1-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86890840
[1-(4-chlorophenyl)pyrazol-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545737
1-cyclohexyl-4-[1-(4-fluorophenyl)pyrazole-4-carbonyl]piperazin-2-one
CID 46964597
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone
CID 61107906
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone
CID 81005040
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107032360

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]-[1-(4-chlorophenyl)pyrazol-4-yl]methanone?
The IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(4-chlorophenyl)pyrazol-4-yl]methanone (CID 129403659) is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(4-chlorophenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(4-chlorophenyl)pyrazol-4-yl]methanone?
The canonical SMILES for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(4-chlorophenyl)pyrazol-4-yl]methanone is O=C(c1cnn(-c2ccc(Cl)cc2)c1)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]-[1-(4-chlorophenyl)pyrazol-4-yl]methanone?
The InChIKey is YSTFJJSXWZTKOJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19ClN4O/c18-14-3-5-15(6-4-14)22-11-13(10-19-22)17(23)21-9-8-20-7-1-2-16(20)12-21/h3-6,10-11,16H,1-2,7-9,12H2/t16-/m0/s1.
What are the key properties of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(4-chlorophenyl)pyrazol-4-yl]methanone?
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(4-chlorophenyl)pyrazol-4-yl]methanone has a molecular weight of 330.82 g/mol, XLogP of 2.45, 2 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]-[1-(4-chlorophenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 129403659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).