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

C86H101Cl4N15O11 — CID 162239624

IUPAC2-[(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
SMILESCOCn1nc(C(=O)NCC(=O)c2ccccc2)c(Cc2ccccc2Cl)c1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.COCn1nc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c(Cc2ccccc2Cl)c1C(=O)NCC(=O)c1ccccc1.Cl.N[C@@H]1CCCN(c2nn3c(-c4ccccc4)c[nH]c(=O)c3c2Cc2ccccc2Cl)C1
InChIInChI=1S/2C31H38ClN5O5.C24H24ClN5O.ClH/c1-31(2,3)42-30(40)34-23-14-10-16-36(19-23)29-24(17-22-13-8-9-15-25(22)32)27(35-37(29)20-41-4)28(39)33-18-26(38)21-11-6-5-7-12-21;1-31(2,3)42-30(40)34-23-14-10-16-36(19-23)28-24(17-22-13-8-9-15-25(22)32)27(37(35-28)20-41-4)29(39)33-18-26(38)21-11-6-5-7-12-21;25-20-11-5-4-9-17(20)13-19-22-24(31)27-14-21(16-7-2-1-3-8-16)30(22)28-23(19)29-12-6-10-18(26)15-29;/h2*5-9,11-13,15,23H,10,14,16-20H2,1-4H3,(H,33,39)(H,34,40);1-5,7-9,11,14,18H,6,10,12-13,15,26H2,(H,27,31);1H/t2*23-;18-;/m111./s1
InChIKeyIXHMEFNXWCLIHI-RNOKHSFQSA-N
MW1662.66 g/mol
LogP13.96
Rot. Bonds24

About 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

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 (PubChem CID 162239624) has the molecular formula C86H101Cl4N15O11 and a molecular weight of 1662.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID162239624
Molecular FormulaC86H101Cl4N15O11
Molecular Weight1662.66 g/mol
Exact Mass1659.66
IUPAC Name2-[(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
SMILESCOCn1nc(C(=O)NCC(=O)c2ccccc2)c(Cc2ccccc2Cl)c1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.COCn1nc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c(Cc2ccccc2Cl)c1C(=O)NCC(=O)c1ccccc1.Cl.N[C@@H]1CCCN(c2nn3c(-c4ccccc4)c[nH]c(=O)c3c2Cc2ccccc2Cl)C1
InChIInChI=1S/2C31H38ClN5O5.C24H24ClN5O.ClH/c1-31(2,3)42-30(40)34-23-14-10-16-36(19-23)29-24(17-22-13-8-9-15-25(22)32)27(35-37(29)20-41-4)28(39)33-18-26(38)21-11-6-5-7-12-21;1-31(2,3)42-30(40)34-23-14-10-16-36(19-23)28-24(17-22-13-8-9-15-25(22)32)27(37(35-28)20-41-4)29(39)33-18-26(38)21-11-6-5-7-12-21;25-20-11-5-4-9-17(20)13-19-22-24(31)27-14-21(16-7-2-1-3-8-16)30(22)28-23(19)29-12-6-10-18(26)15-29;/h2*5-9,11-13,15,23H,10,14,16-20H2,1-4H3,(H,33,39)(H,34,40);1-5,7-9,11,14,18H,6,10,12-13,15,26H2,(H,27,31);1H/t2*23-;18-;/m111./s1
InChIKeyIXHMEFNXWCLIHI-RNOKHSFQSA-N
XLogP13.96
TPSA309.00 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001662.66
LogP ≤ 513.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-3-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrazol-5-yl]piperidin-3-yl]carbamate
CID 58853896
tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-3-(3,3-dimethoxybutan-2-ylcarbamoyl)-1-(methoxymethyl)pyrazol-5-yl]piperidin-3-yl]carbamate
CID 58853978
(2S)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 69434115
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
ethyl (2S)-2-[[[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazol-3-yl]-hydroxymethyl]amino]-3-phenylpropanoate
CID 143010452
tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate
CID 58853972
tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate;methyl 4-[(2-chlorophenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-pyrazole-5-carboxylate
CID 160757220
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-phenacylpyrazolo[1,5-a]pyrazin-4-one;hydrochloride
CID 11420883
4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid
CID 146031238
ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate
CID 58874370
3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 58874291

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCn1nc(C(=O)NCC(=O)c2ccccc2)c(Cc2ccccc2Cl)c1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.COCn1nc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c(Cc2ccccc2Cl)c1C(=O)NCC(=O)c1ccccc1.Cl.N[C@@H]1CCCN(c2nn3c(-c4ccccc4)c[nH]c(=O)c3c2Cc2ccccc2Cl)C1.
What is the InChIKey of 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?
The InChIKey is IXHMEFNXWCLIHI-RNOKHSFQSA-N. The full InChI is InChI=1S/2C31H38ClN5O5.C24H24ClN5O.ClH/c1-31(2,3)42-30(40)34-23-14-10-16-36(19-23)29-24(17-22-13-8-9-15-25(22)32)27(35-37(29)20-41-4)28(39)33-18-26(38)21-11-6-5-7-12-21;1-31(2,3)42-30(40)34-23-14-10-16-36(19-23)28-24(17-22-13-8-9-15-25(22)32)27(37(35-28)20-41-4)29(39)33-18-26(38)21-11-6-5-7-12-21;25-20-11-5-4-9-17(20)13-19-22-24(31)27-14-21(16-7-2-1-3-8-16)30(22)28-23(19)29-12-6-10-18(26)15-29;/h2*5-9,11-13,15,23H,10,14,16-20H2,1-4H3,(H,33,39)(H,34,40);1-5,7-9,11,14,18H,6,10,12-13,15,26H2,(H,27,31);1H/t2*23-;18-;/m111./s1.
What are the key properties of 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?
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 has a molecular weight of 1662.66 g/mol, XLogP of 13.96, 24 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162239624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).