2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-phenacylpyrazolo[1,5-a]pyrazin-4-one;hydrochloride

C26H27Cl2N5O2 — CID 11420883

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-phenacylpyrazolo[1,5-a]pyrazin-4-one;hydrochloride
SMILESCl.N[C@@H]1CCCN(c2nn3ccn(CC(=O)c4ccccc4)c(=O)c3c2Cc2ccccc2Cl)C1
InChIInChI=1S/C26H26ClN5O2.ClH/c27-22-11-5-4-9-19(22)15-21-24-26(34)31(17-23(33)18-7-2-1-3-8-18)13-14-32(24)29-25(21)30-12-6-10-20(28)16-30;/h1-5,7-9,11,13-14,20H,6,10,12,15-17,28H2;1H/t20-;/m1./s1
InChIKeyDMCTZQHUKANIGO-VEIFNGETSA-N
MW512.44 g/mol
LogP3.97
Rot. Bonds6

About 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-phenacylpyrazolo[1,5-a]pyrazin-4-one;hydrochloride

2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-phenacylpyrazolo[1,5-a]pyrazin-4-one;hydrochloride (PubChem CID 11420883) has the molecular formula C26H27Cl2N5O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-phenacylpyrazolo[1,5-a]pyrazin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-phenacylpyrazolo[1,5-a]pyrazin-4-one;hydrochloride
PubChem CID11420883
Molecular FormulaC26H27Cl2N5O2
Molecular Weight512.44 g/mol
Exact Mass511.15
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-phenacylpyrazolo[1,5-a]pyrazin-4-one;hydrochloride
SMILESCl.N[C@@H]1CCCN(c2nn3ccn(CC(=O)c4ccccc4)c(=O)c3c2Cc2ccccc2Cl)C1
InChIInChI=1S/C26H26ClN5O2.ClH/c27-22-11-5-4-9-19(22)15-21-24-26(34)31(17-23(33)18-7-2-1-3-8-18)13-14-32(24)29-25(21)30-12-6-10-20(28)16-30;/h1-5,7-9,11,13-14,20H,6,10,12,15-17,28H2;1H/t20-;/m1./s1
InChIKeyDMCTZQHUKANIGO-VEIFNGETSA-N
XLogP3.97
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-[2-oxo-2-(3-propan-2-yloxyphenyl)ethyl]pyrazolo[1,5-a]pyrazin-4-one;hydrochloride
CID 162329748
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 59990719
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-7-phenyl-5H-pyrazolo[1,5-a]pyrazin-4-one;tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-3-(phenacylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-(phenacylcarbamoyl)pyrazol-3-yl]piperidin-3-yl]carbamate;hydrochloride
CID 162239624
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5,6-dimethylpyrazolo[1,5-a]pyrazin-4-one;tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-[3-methoxybutan-2-yl(methyl)carbamoyl]pyrazol-5-yl]piperidin-3-yl]carbamate;hydrochloride
CID 158947292
3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid
CID 58853875
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 10120088
8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 22508586
1-[(3R)-3-aminopiperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 102978347
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one
CID 142960613
2-[(3R)-3-aminopiperidin-1-yl]-5-phenacyl-1H-imidazo[4,5-d]pyridazin-4-one
CID 136633950
8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one
CID 68859512
6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one
CID 68965850

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-phenacylpyrazolo[1,5-a]pyrazin-4-one;hydrochloride?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-phenacylpyrazolo[1,5-a]pyrazin-4-one;hydrochloride (CID 11420883) is 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-phenacylpyrazolo[1,5-a]pyrazin-4-one;hydrochloride.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-phenacylpyrazolo[1,5-a]pyrazin-4-one;hydrochloride?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-phenacylpyrazolo[1,5-a]pyrazin-4-one;hydrochloride is Cl.N[C@@H]1CCCN(c2nn3ccn(CC(=O)c4ccccc4)c(=O)c3c2Cc2ccccc2Cl)C1.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-phenacylpyrazolo[1,5-a]pyrazin-4-one;hydrochloride?
The InChIKey is DMCTZQHUKANIGO-VEIFNGETSA-N. The full InChI is InChI=1S/C26H26ClN5O2.ClH/c27-22-11-5-4-9-19(22)15-21-24-26(34)31(17-23(33)18-7-2-1-3-8-18)13-14-32(24)29-25(21)30-12-6-10-20(28)16-30;/h1-5,7-9,11,13-14,20H,6,10,12,15-17,28H2;1H/t20-;/m1./s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-phenacylpyrazolo[1,5-a]pyrazin-4-one;hydrochloride?
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-phenacylpyrazolo[1,5-a]pyrazin-4-one;hydrochloride has a molecular weight of 512.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-phenacylpyrazolo[1,5-a]pyrazin-4-one;hydrochloride is sourced from PubChem (CID 11420883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).