2-[4-[4-[1-[(2R)-4-[4-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1-(1,3-dihydroxypropan-2-yl)pyrazol-3-yl]butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol

C38H44N14O4 — CID 155027473

IUPAC2-[4-[4-[1-[(2R)-4-[4-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1-(1,3-dihydroxypropan-2-yl)pyrazol-3-yl]butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol
SMILESCC[C@H](C)n1cc(-c2nc(-c3cn(C(CO)CO)nc3CC[C@@H](C)n3cc(-c4nc(-c5cnn(C(CO)CO)c5)cn5nccc45)cn3)cn3nccc23)cn1
InChIInChI=1S/C38H44N14O4/c1-4-24(2)47-15-27(12-41-47)38-36-8-10-40-52(36)19-34(45-38)31-17-50(30(22-55)23-56)46-32(31)6-5-25(3)48-16-28(13-42-48)37-35-7-9-39-51(35)18-33(44-37)26-11-43-49(14-26)29(20-53)21-54/h7-19,24-25,29-30,53-56H,4-6,20-23H2,1-3H3/t24-,25+/m0/s1
InChIKeyJENMPGRGXHOIHY-LOSJGSFVSA-N
MW760.86 g/mol
LogP3.44
Rot. Bonds16

About 2-[4-[4-[1-[(2R)-4-[4-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1-(1,3-dihydroxypropan-2-yl)pyrazol-3-yl]butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol

2-[4-[4-[1-[(2R)-4-[4-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1-(1,3-dihydroxypropan-2-yl)pyrazol-3-yl]butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol (PubChem CID 155027473) has the molecular formula C38H44N14O4 and a molecular weight of 760.86 g/mol. Its IUPAC name is 2-[4-[4-[1-[(2R)-4-[4-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1-(1,3-dihydroxypropan-2-yl)pyrazol-3-yl]butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-[4-[1-[(2R)-4-[4-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1-(1,3-dihydroxypropan-2-yl)pyrazol-3-yl]butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol
PubChem CID155027473
Molecular FormulaC38H44N14O4
Molecular Weight760.86 g/mol
Exact Mass760.37
IUPAC Name2-[4-[4-[1-[(2R)-4-[4-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1-(1,3-dihydroxypropan-2-yl)pyrazol-3-yl]butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol
SMILESCC[C@H](C)n1cc(-c2nc(-c3cn(C(CO)CO)nc3CC[C@@H](C)n3cc(-c4nc(-c5cnn(C(CO)CO)c5)cn5nccc45)cn3)cn3nccc23)cn1
InChIInChI=1S/C38H44N14O4/c1-4-24(2)47-15-27(12-41-47)38-36-8-10-40-52(36)19-34(45-38)31-17-50(30(22-55)23-56)46-32(31)6-5-25(3)48-16-28(13-42-48)37-35-7-9-39-51(35)18-33(44-37)26-11-43-49(14-26)29(20-53)21-54/h7-19,24-25,29-30,53-56H,4-6,20-23H2,1-3H3/t24-,25+/m0/s1
InChIKeyJENMPGRGXHOIHY-LOSJGSFVSA-N
XLogP3.44
TPSA212.58 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.86
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 2-[4-[4-[1-[(2R)-4-[4-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1-(1,3-dihydroxypropan-2-yl)pyrazol-3-yl]butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-[(2R)-4-[4-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1-(1,3-dihydroxypropan-2-yl)pyrazol-3-yl]butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol?
The IUPAC name of 2-[4-[4-[1-[(2R)-4-[4-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1-(1,3-dihydroxypropan-2-yl)pyrazol-3-yl]butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol (CID 155027473) is 2-[4-[4-[1-[(2R)-4-[4-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1-(1,3-dihydroxypropan-2-yl)pyrazol-3-yl]butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-[4-[4-[1-[(2R)-4-[4-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1-(1,3-dihydroxypropan-2-yl)pyrazol-3-yl]butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol?
The canonical SMILES for 2-[4-[4-[1-[(2R)-4-[4-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1-(1,3-dihydroxypropan-2-yl)pyrazol-3-yl]butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol is CC[C@H](C)n1cc(-c2nc(-c3cn(C(CO)CO)nc3CC[C@@H](C)n3cc(-c4nc(-c5cnn(C(CO)CO)c5)cn5nccc45)cn3)cn3nccc23)cn1.
What is the InChIKey of 2-[4-[4-[1-[(2R)-4-[4-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1-(1,3-dihydroxypropan-2-yl)pyrazol-3-yl]butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol?
The InChIKey is JENMPGRGXHOIHY-LOSJGSFVSA-N. The full InChI is InChI=1S/C38H44N14O4/c1-4-24(2)47-15-27(12-41-47)38-36-8-10-40-52(36)19-34(45-38)31-17-50(30(22-55)23-56)46-32(31)6-5-25(3)48-16-28(13-42-48)37-35-7-9-39-51(35)18-33(44-37)26-11-43-49(14-26)29(20-53)21-54/h7-19,24-25,29-30,53-56H,4-6,20-23H2,1-3H3/t24-,25+/m0/s1.
What are the key properties of 2-[4-[4-[1-[(2R)-4-[4-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1-(1,3-dihydroxypropan-2-yl)pyrazol-3-yl]butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol?
2-[4-[4-[1-[(2R)-4-[4-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1-(1,3-dihydroxypropan-2-yl)pyrazol-3-yl]butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol has a molecular weight of 760.86 g/mol, XLogP of 3.44, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-[(2R)-4-[4-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1-(1,3-dihydroxypropan-2-yl)pyrazol-3-yl]butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol is sourced from PubChem (CID 155027473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).