2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyclopropylmethyl)azetidin-3-yl]acetonitrile;2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-ethylazetidin-3-yl]acetonitrile;bis(3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile)

C82H82N40O2 — CID 165045171

IUPAC2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyclopropylmethyl)azetidin-3-yl]acetonitrile;2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-ethylazetidin-3-yl]acetonitrile;bis(3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile)
SMILESCCN1CC(CC#N)(n2cc(-c3nc(-c4cc(CO)[nH]n4)cn4nccc34)c(N)n2)C1.Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3N)n2)cn1.Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3N)n2)cn1.N#CCC1(n2cc(-c3nc(-c4cc(CO)[nH]n4)cn4nccc34)c(N)n2)CN(CC2CC2)C1
InChIInChI=1S/C22H24N10O.C20H22N10O.2C20H18N10/c23-5-4-22(12-30(13-22)8-14-1-2-14)32-9-16(21(24)29-32)20-19-3-6-25-31(19)10-18(26-20)17-7-15(11-33)27-28-17;1-2-28-11-20(12-28,4-5-21)30-8-14(19(22)27-30)18-17-3-6-23-29(17)9-16(24-18)15-7-13(10-31)25-26-15;2*1-28-10-14(9-25-28)16-12-29-17(2-5-24-29)18(26-16)15-11-30(27-19(15)23)20(3-4-21)6-13(7-20)8-22/h3,6-7,9-10,14,33H,1-2,4,8,11-13H2,(H2,24,29)(H,27,28);3,6-9,31H,2,4,10-12H2,1H3,(H2,22,27)(H,25,26);2*2,5,9-13H,3,6-7H2,1H3,(H2,23,27)
InChIKeyOTYPBQYMRKRUIM-UHFFFAOYSA-N
MW1659.84 g/mol
LogP6.63
Rot. Bonds21

About 2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyclopropylmethyl)azetidin-3-yl]acetonitrile;2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-ethylazetidin-3-yl]acetonitrile;bis(3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile)

2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyclopropylmethyl)azetidin-3-yl]acetonitrile;2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-ethylazetidin-3-yl]acetonitrile;bis(3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile) (PubChem CID 165045171) has the molecular formula C82H82N40O2 and a molecular weight of 1659.84 g/mol. Its IUPAC name is 2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyclopropylmethyl)azetidin-3-yl]acetonitrile;2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-ethylazetidin-3-yl]acetonitrile;bis(3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile).

Molecular Properties

Compound Name2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyclopropylmethyl)azetidin-3-yl]acetonitrile;2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-ethylazetidin-3-yl]acetonitrile;bis(3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile)
PubChem CID165045171
Molecular FormulaC82H82N40O2
Molecular Weight1659.84 g/mol
Exact Mass1658.75
IUPAC Name2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyclopropylmethyl)azetidin-3-yl]acetonitrile;2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-ethylazetidin-3-yl]acetonitrile;bis(3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile)
SMILESCCN1CC(CC#N)(n2cc(-c3nc(-c4cc(CO)[nH]n4)cn4nccc34)c(N)n2)C1.Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3N)n2)cn1.Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3N)n2)cn1.N#CCC1(n2cc(-c3nc(-c4cc(CO)[nH]n4)cn4nccc34)c(N)n2)CN(CC2CC2)C1
InChIInChI=1S/C22H24N10O.C20H22N10O.2C20H18N10/c23-5-4-22(12-30(13-22)8-14-1-2-14)32-9-16(21(24)29-32)20-19-3-6-25-31(19)10-18(26-20)17-7-15(11-33)27-28-17;1-2-28-11-20(12-28,4-5-21)30-8-14(19(22)27-30)18-17-3-6-23-29(17)9-16(24-18)15-7-13(10-31)25-26-15;2*1-28-10-14(9-25-28)16-12-29-17(2-5-24-29)18(26-16)15-11-30(27-19(15)23)20(3-4-21)6-13(7-20)8-22/h3,6-7,9-10,14,33H,1-2,4,8,11-13H2,(H2,24,29)(H,27,28);3,6-9,31H,2,4,10-12H2,1H3,(H2,22,27)(H,25,26);2*2,5,9-13H,3,6-7H2,1H3,(H2,23,27)
InChIKeyOTYPBQYMRKRUIM-UHFFFAOYSA-N
XLogP6.63
TPSA578.80 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds21
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001659.84
LogP ≤ 56.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Analyze 2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyclopropylmethyl)azetidin-3-yl]acetonitrile;2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-ethylazetidin-3-yl]acetonitrile;bis(3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyclopropylmethyl)azetidin-3-yl]acetonitrile;2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-ethylazetidin-3-yl]acetonitrile;bis(3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile)?
The IUPAC name of 2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyclopropylmethyl)azetidin-3-yl]acetonitrile;2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-ethylazetidin-3-yl]acetonitrile;bis(3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile) (CID 165045171) is 2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyclopropylmethyl)azetidin-3-yl]acetonitrile;2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-ethylazetidin-3-yl]acetonitrile;bis(3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile).
What is the SMILES notation for 2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyclopropylmethyl)azetidin-3-yl]acetonitrile;2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-ethylazetidin-3-yl]acetonitrile;bis(3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile)?
The canonical SMILES for 2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyclopropylmethyl)azetidin-3-yl]acetonitrile;2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-ethylazetidin-3-yl]acetonitrile;bis(3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile) is CCN1CC(CC#N)(n2cc(-c3nc(-c4cc(CO)[nH]n4)cn4nccc34)c(N)n2)C1.Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3N)n2)cn1.Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3N)n2)cn1.N#CCC1(n2cc(-c3nc(-c4cc(CO)[nH]n4)cn4nccc34)c(N)n2)CN(CC2CC2)C1.
What is the InChIKey of 2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyclopropylmethyl)azetidin-3-yl]acetonitrile;2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-ethylazetidin-3-yl]acetonitrile;bis(3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile)?
The InChIKey is OTYPBQYMRKRUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N10O.C20H22N10O.2C20H18N10/c23-5-4-22(12-30(13-22)8-14-1-2-14)32-9-16(21(24)29-32)20-19-3-6-25-31(19)10-18(26-20)17-7-15(11-33)27-28-17;1-2-28-11-20(12-28,4-5-21)30-8-14(19(22)27-30)18-17-3-6-23-29(17)9-16(24-18)15-7-13(10-31)25-26-15;2*1-28-10-14(9-25-28)16-12-29-17(2-5-24-29)18(26-16)15-11-30(27-19(15)23)20(3-4-21)6-13(7-20)8-22/h3,6-7,9-10,14,33H,1-2,4,8,11-13H2,(H2,24,29)(H,27,28);3,6-9,31H,2,4,10-12H2,1H3,(H2,22,27)(H,25,26);2*2,5,9-13H,3,6-7H2,1H3,(H2,23,27).
What are the key properties of 2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyclopropylmethyl)azetidin-3-yl]acetonitrile;2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-ethylazetidin-3-yl]acetonitrile;bis(3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile)?
2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyclopropylmethyl)azetidin-3-yl]acetonitrile;2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-ethylazetidin-3-yl]acetonitrile;bis(3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile) has a molecular weight of 1659.84 g/mol, XLogP of 6.63, 21 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyclopropylmethyl)azetidin-3-yl]acetonitrile;2-[3-[3-amino-4-[6-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-ethylazetidin-3-yl]acetonitrile;bis(3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile) is sourced from PubChem (CID 165045171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).