1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[3-(1-methylpyrazol-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate

C56H63ClN12O9 — CID 158197949

IUPAC1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[3-(1-methylpyrazol-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
SMILESCn1cc(-c2c[nH]n3c(=O)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OCc5ccccc5)C4)nc23)cn1.Cn1cc(-c2cnn3c(Cl)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OCc5ccccc5)C4)nc23)cn1
InChIInChI=1S/C28H31ClN6O4.C28H32N6O5/c1-28(2,3)39-26(36)23-11-10-19(16-34(23)27(37)38-17-18-8-6-5-7-9-18)22-12-24(29)35-25(32-22)21(14-31-35)20-13-30-33(4)15-20;1-28(2,3)39-26(36)23-11-10-19(16-33(23)27(37)38-17-18-8-6-5-7-9-18)22-12-24(35)34-25(31-22)21(14-30-34)20-13-29-32(4)15-20/h5-9,12-15,19,23H,10-11,16-17H2,1-4H3;5-9,12-15,19,23,30H,10-11,16-17H2,1-4H3/t2*19-,23-/m00/s1
InChIKeyFQZIDVANHUKTRN-BQARLRBZSA-N
MW1083.65 g/mol
LogP8.66
Rot. Bonds10

About 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[3-(1-methylpyrazol-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate

1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[3-(1-methylpyrazol-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate (PubChem CID 158197949) has the molecular formula C56H63ClN12O9 and a molecular weight of 1083.65 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[3-(1-methylpyrazol-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[3-(1-methylpyrazol-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
PubChem CID158197949
Molecular FormulaC56H63ClN12O9
Molecular Weight1083.65 g/mol
Exact Mass1082.45
IUPAC Name1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[3-(1-methylpyrazol-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
SMILESCn1cc(-c2c[nH]n3c(=O)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OCc5ccccc5)C4)nc23)cn1.Cn1cc(-c2cnn3c(Cl)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OCc5ccccc5)C4)nc23)cn1
InChIInChI=1S/C28H31ClN6O4.C28H32N6O5/c1-28(2,3)39-26(36)23-11-10-19(16-34(23)27(37)38-17-18-8-6-5-7-9-18)22-12-24(29)35-25(32-22)21(14-31-35)20-13-30-33(4)15-20;1-28(2,3)39-26(36)23-11-10-19(16-33(23)27(37)38-17-18-8-6-5-7-9-18)22-12-24(35)34-25(31-22)21(14-30-34)20-13-29-32(4)15-20/h5-9,12-15,19,23H,10-11,16-17H2,1-4H3;5-9,12-15,19,23,30H,10-11,16-17H2,1-4H3/t2*19-,23-/m00/s1
InChIKeyFQZIDVANHUKTRN-BQARLRBZSA-N
XLogP8.66
TPSA227.67 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.65
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[3-(1-methylpyrazol-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate with MolForge

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Related Compounds

tert-butyl 4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-isoindole
CID 159611920
1-O-benzyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
CID 57891167
1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
CID 57891200
1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
CID 57891216
benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate
CID 67294705
benzyl 2-[5-[6-acetyl-7-amino-5-[2-[(2R,5R)-5-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate
CID 68273178
benzyl 2-[5-[6-acetyl-7-amino-5-[(3R)-3-[[(2S)-butan-2-yl]-(1H-1,2,4-triazole-5-carbonyl)amino]butyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate
CID 68273670
1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
CID 70216575
1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(2-methyl-3,4-dihydropyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
CID 89145837
Ethyl 1-cyclohexyl-4-[2-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743647
1-O-benzyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
CID 157241797
1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
CID 157483560

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[3-(1-methylpyrazol-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[3-(1-methylpyrazol-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate (CID 158197949) is 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[3-(1-methylpyrazol-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[3-(1-methylpyrazol-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[3-(1-methylpyrazol-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate is Cn1cc(-c2c[nH]n3c(=O)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OCc5ccccc5)C4)nc23)cn1.Cn1cc(-c2cnn3c(Cl)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OCc5ccccc5)C4)nc23)cn1.
What is the InChIKey of 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[3-(1-methylpyrazol-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
The InChIKey is FQZIDVANHUKTRN-BQARLRBZSA-N. The full InChI is InChI=1S/C28H31ClN6O4.C28H32N6O5/c1-28(2,3)39-26(36)23-11-10-19(16-34(23)27(37)38-17-18-8-6-5-7-9-18)22-12-24(29)35-25(32-22)21(14-31-35)20-13-30-33(4)15-20;1-28(2,3)39-26(36)23-11-10-19(16-33(23)27(37)38-17-18-8-6-5-7-9-18)22-12-24(35)34-25(31-22)21(14-30-34)20-13-29-32(4)15-20/h5-9,12-15,19,23H,10-11,16-17H2,1-4H3;5-9,12-15,19,23,30H,10-11,16-17H2,1-4H3/t2*19-,23-/m00/s1.
What are the key properties of 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[3-(1-methylpyrazol-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[3-(1-methylpyrazol-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate has a molecular weight of 1083.65 g/mol, XLogP of 8.66, 10 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[3-(1-methylpyrazol-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 158197949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).