3-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide;N-[5-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1H-pyrazol-3-yl]acetamide;2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile;2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile

C80H83N39O6S — CID 165063908

IUPAC3-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide;N-[5-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1H-pyrazol-3-yl]acetamide;2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile;2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
SMILESCNC(=O)c1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(OC)C4)nc3N)n2)n[nH]1.COC1CC(CC#N)(n2cc(-c3nc(-c4cc(NC(C)=O)n[nH]4)cn4nccc34)c(N)n2)C1.Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CCC4)nc3N)n2)cn1.Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CN(S(C)(=O)=O)C4)nc3N)n2)cn1
InChIInChI=1S/2C21H22N10O2.C19H20N10O2S.C19H19N9/c1-24-20(32)15-7-14(27-28-15)16-11-30-17(3-6-25-30)18(26-16)13-10-31(29-19(13)23)21(4-5-22)8-12(9-21)33-2;1-12(32)25-18-7-15(27-28-18)16-11-30-17(3-6-24-30)19(26-16)14-10-31(29-20(14)23)21(4-5-22)8-13(9-21)33-2;1-26-8-13(7-23-26)15-10-28-16(3-6-22-28)17(24-15)14-9-29(25-18(14)21)19(4-5-20)11-27(12-19)32(2,30)31;1-26-10-13(9-23-26)15-12-27-16(3-8-22-27)17(24-15)14-11-28(25-18(14)21)19(6-7-20)4-2-5-19/h3,6-7,10-12H,4,8-9H2,1-2H3,(H2,23,29)(H,24,32)(H,27,28);3,6-7,10-11,13H,4,8-9H2,1-2H3,(H2,23,29)(H2,25,27,28,32);3,6-10H,4,11-12H2,1-2H3,(H2,21,25);3,8-12H,2,4-6H2,1H3,(H2,21,25)
InChIKeyRQPZHQAWZBYTKB-UHFFFAOYSA-N
MW1718.88 g/mol
LogP6.11
Rot. Bonds21

About 3-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide;N-[5-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1H-pyrazol-3-yl]acetamide;2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile;2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile

3-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide;N-[5-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1H-pyrazol-3-yl]acetamide;2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile;2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile (PubChem CID 165063908) has the molecular formula C80H83N39O6S and a molecular weight of 1718.88 g/mol. Its IUPAC name is 3-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide;N-[5-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1H-pyrazol-3-yl]acetamide;2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile;2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name3-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide;N-[5-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1H-pyrazol-3-yl]acetamide;2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile;2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
PubChem CID165063908
Molecular FormulaC80H83N39O6S
Molecular Weight1718.88 g/mol
Exact Mass1717.71
IUPAC Name3-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide;N-[5-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1H-pyrazol-3-yl]acetamide;2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile;2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
SMILESCNC(=O)c1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(OC)C4)nc3N)n2)n[nH]1.COC1CC(CC#N)(n2cc(-c3nc(-c4cc(NC(C)=O)n[nH]4)cn4nccc34)c(N)n2)C1.Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CCC4)nc3N)n2)cn1.Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CN(S(C)(=O)=O)C4)nc3N)n2)cn1
InChIInChI=1S/2C21H22N10O2.C19H20N10O2S.C19H19N9/c1-24-20(32)15-7-14(27-28-15)16-11-30-17(3-6-25-30)18(26-16)13-10-31(29-19(13)23)21(4-5-22)8-12(9-21)33-2;1-12(32)25-18-7-15(27-28-18)16-11-30-17(3-6-24-30)19(26-16)14-10-31(29-20(14)23)21(4-5-22)8-13(9-21)33-2;1-26-8-13(7-23-26)15-10-28-16(3-6-22-28)17(24-15)14-9-29(25-18(14)21)19(4-5-20)11-27(12-19)32(2,30)31;1-26-10-13(9-23-26)15-12-27-16(3-8-22-27)17(24-15)14-11-28(25-18(14)21)19(6-7-20)4-2-5-19/h3,6-7,10-12H,4,8-9H2,1-2H3,(H2,23,29)(H,24,32)(H,27,28);3,6-7,10-11,13H,4,8-9H2,1-2H3,(H2,23,29)(H2,25,27,28,32);3,6-10H,4,11-12H2,1-2H3,(H2,21,25);3,8-12H,2,4-6H2,1H3,(H2,21,25)
InChIKeyRQPZHQAWZBYTKB-UHFFFAOYSA-N
XLogP6.11
TPSA598.32 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds21
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001718.88
LogP ≤ 56.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Analyze 3-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide;N-[5-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1H-pyrazol-3-yl]acetamide;2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile;2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide;N-[5-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1H-pyrazol-3-yl]acetamide;2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile;2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?
The IUPAC name of 3-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide;N-[5-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1H-pyrazol-3-yl]acetamide;2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile;2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile (CID 165063908) is 3-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide;N-[5-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1H-pyrazol-3-yl]acetamide;2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile;2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile.
What is the SMILES notation for 3-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide;N-[5-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1H-pyrazol-3-yl]acetamide;2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile;2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?
The canonical SMILES for 3-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide;N-[5-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1H-pyrazol-3-yl]acetamide;2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile;2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile is CNC(=O)c1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(OC)C4)nc3N)n2)n[nH]1.COC1CC(CC#N)(n2cc(-c3nc(-c4cc(NC(C)=O)n[nH]4)cn4nccc34)c(N)n2)C1.Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CCC4)nc3N)n2)cn1.Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CN(S(C)(=O)=O)C4)nc3N)n2)cn1.
What is the InChIKey of 3-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide;N-[5-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1H-pyrazol-3-yl]acetamide;2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile;2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?
The InChIKey is RQPZHQAWZBYTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H22N10O2.C19H20N10O2S.C19H19N9/c1-24-20(32)15-7-14(27-28-15)16-11-30-17(3-6-25-30)18(26-16)13-10-31(29-19(13)23)21(4-5-22)8-12(9-21)33-2;1-12(32)25-18-7-15(27-28-18)16-11-30-17(3-6-24-30)19(26-16)14-10-31(29-20(14)23)21(4-5-22)8-13(9-21)33-2;1-26-8-13(7-23-26)15-10-28-16(3-6-22-28)17(24-15)14-9-29(25-18(14)21)19(4-5-20)11-27(12-19)32(2,30)31;1-26-10-13(9-23-26)15-12-27-16(3-8-22-27)17(24-15)14-11-28(25-18(14)21)19(6-7-20)4-2-5-19/h3,6-7,10-12H,4,8-9H2,1-2H3,(H2,23,29)(H,24,32)(H,27,28);3,6-7,10-11,13H,4,8-9H2,1-2H3,(H2,23,29)(H2,25,27,28,32);3,6-10H,4,11-12H2,1-2H3,(H2,21,25);3,8-12H,2,4-6H2,1H3,(H2,21,25).
What are the key properties of 3-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide;N-[5-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1H-pyrazol-3-yl]acetamide;2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile;2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?
3-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide;N-[5-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1H-pyrazol-3-yl]acetamide;2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile;2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile has a molecular weight of 1718.88 g/mol, XLogP of 6.11, 21 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide;N-[5-[4-[3-amino-1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-1H-pyrazol-3-yl]acetamide;2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile;2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 165063908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).