1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone

C18H22ClN5O — CID 92622788

IUPAC1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]1c1nnc2n1CCN(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C18H22ClN5O/c1-13(25)23-8-2-3-16(23)18-21-20-17-12-22(9-10-24(17)18)11-14-4-6-15(19)7-5-14/h4-7,16H,2-3,8-12H2,1H3/t16-/m1/s1
InChIKeyVOXOWOLAEBHQGR-MRXNPFEDSA-N
MW359.86 g/mol
LogP2.63
Rot. Bonds3

About 1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone

1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone (PubChem CID 92622788) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is 1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone
PubChem CID92622788
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]1c1nnc2n1CCN(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C18H22ClN5O/c1-13(25)23-8-2-3-16(23)18-21-20-17-12-22(9-10-24(17)18)11-14-4-6-15(19)7-5-14/h4-7,16H,2-3,8-12H2,1H3/t16-/m1/s1
InChIKeyVOXOWOLAEBHQGR-MRXNPFEDSA-N
XLogP2.63
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110262958
N-[4-[(3-piperidin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]phenyl]acetamide
CID 134793355
1-[3-(1-acetylpyrrolidin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(4-fluorophenoxy)ethanone
CID 110263619
1-[2-[7-(2-methoxy-3-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone
CID 110263593
3-(4-methoxyphenyl)-1-[(2R)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 95833837
(4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate
CID 76583006
1-[3-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 110262100
1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
CID 95832888
(3R,5S)-5-[7-[(4-ethylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol
CID 154582068
1-[(3S)-3-[7-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 92625292
1-[3-[7-[(2,6-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 110262119
1-[4-[7-(4-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 92622785

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone (CID 92622788) is 1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@@H]1c1nnc2n1CCN(Cc1ccc(Cl)cc1)C2.
What is the InChIKey of 1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is VOXOWOLAEBHQGR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-13(25)23-8-2-3-16(23)18-21-20-17-12-22(9-10-24(17)18)11-14-4-6-15(19)7-5-14/h4-7,16H,2-3,8-12H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone?
1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 359.86 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92622788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).