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

C85H101F3N28O8 — CID 159158420

IUPAC(2S)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;(2R)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;2-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol;(2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol
SMILESCCC(n1cc(-c2nc(-c3cnn(C[C@@H](O)CO)c3)cn3nccc23)cn1)C(F)(F)F.C[C@@H]1CCCC[C@H]1n1cc(-c2nc(-c3cnn(C(CO)CO)c3)cn3nccc23)cn1.C[C@@H]1CCCC[C@H]1n1cc(-c2nc(-c3cnn(C[C@@H](O)CO)c3)cn3nccc23)cn1.C[C@@H]1CCCC[C@H]1n1cc(-c2nc(-c3cnn(C[C@H](O)CO)c3)cn3nccc23)cn1
InChIInChI=1S/3C22H27N7O2.C19H20F3N7O2/c1-15-4-2-3-5-20(15)28-11-17(9-25-28)22-21-6-7-23-29(21)12-19(26-22)16-8-24-27(10-16)18(13-30)14-31;2*1-15-4-2-3-5-20(15)28-11-17(9-25-28)22-21-6-7-23-29(21)13-19(26-22)16-8-24-27(10-16)12-18(31)14-30;1-2-17(19(20,21)22)29-8-13(6-25-29)18-16-3-4-23-28(16)10-15(26-18)12-5-24-27(7-12)9-14(31)11-30/h6-12,15,18,20,30-31H,2-5,13-14H2,1H3;2*6-11,13,15,18,20,30-31H,2-5,12,14H2,1H3;3-8,10,14,17,30-31H,2,9,11H2,1H3/t15-,20-;15-,18+,20-;15-,18-,20-;14-,17?/m1111/s1
InChIKeyKKELGZHKZHNOAU-ZRNVXZEZSA-N
MW1699.92 g/mol
LogP10.18
Rot. Bonds25

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

(2S)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;(2R)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;2-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol;(2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol (PubChem CID 159158420) has the molecular formula C85H101F3N28O8 and a molecular weight of 1699.92 g/mol. Its IUPAC name is (2S)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;(2R)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;2-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol;(2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;(2R)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;2-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol;(2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol
PubChem CID159158420
Molecular FormulaC85H101F3N28O8
Molecular Weight1699.92 g/mol
Exact Mass1698.83
IUPAC Name(2S)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;(2R)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;2-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol;(2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol
SMILESCCC(n1cc(-c2nc(-c3cnn(C[C@@H](O)CO)c3)cn3nccc23)cn1)C(F)(F)F.C[C@@H]1CCCC[C@H]1n1cc(-c2nc(-c3cnn(C(CO)CO)c3)cn3nccc23)cn1.C[C@@H]1CCCC[C@H]1n1cc(-c2nc(-c3cnn(C[C@@H](O)CO)c3)cn3nccc23)cn1.C[C@@H]1CCCC[C@H]1n1cc(-c2nc(-c3cnn(C[C@H](O)CO)c3)cn3nccc23)cn1
InChIInChI=1S/3C22H27N7O2.C19H20F3N7O2/c1-15-4-2-3-5-20(15)28-11-17(9-25-28)22-21-6-7-23-29(21)12-19(26-22)16-8-24-27(10-16)18(13-30)14-31;2*1-15-4-2-3-5-20(15)28-11-17(9-25-28)22-21-6-7-23-29(21)13-19(26-22)16-8-24-27(10-16)12-18(31)14-30;1-2-17(19(20,21)22)29-8-13(6-25-29)18-16-3-4-23-28(16)10-15(26-18)12-5-24-27(7-12)9-14(31)11-30/h6-12,15,18,20,30-31H,2-5,13-14H2,1H3;2*6-11,13,15,18,20,30-31H,2-5,12,14H2,1H3;3-8,10,14,17,30-31H,2,9,11H2,1H3/t15-,20-;15-,18+,20-;15-,18-,20-;14-,17?/m1111/s1
InChIKeyKKELGZHKZHNOAU-ZRNVXZEZSA-N
XLogP10.18
TPSA425.16 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds25
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001699.92
LogP ≤ 510.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

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

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Related Compounds

US10189845, Example 198A
CID 121378296
US10189845, Example 194A
CID 121378403
US11028093, Example 194
CID 121390939
US10189845, Example 204A
CID 121390949
US10189845, Example 210B
CID 121391017
US10189845, Example 193
CID 121391030
US11028093, Example 198
CID 121391031
US10189845, Example 79
CID 121391049
US10189845, Example 209A
CID 121391116
US10730880, Example 209
CID 155883688
US10189845, Example 151B
CID 121391020
US10189845, Example 152B
CID 121391021

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;(2R)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;2-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol;(2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;(2R)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;2-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol;(2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol (CID 159158420) is (2S)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;(2R)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;2-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol;(2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;(2R)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;2-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol;(2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;(2R)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;2-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol;(2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol is CCC(n1cc(-c2nc(-c3cnn(C[C@@H](O)CO)c3)cn3nccc23)cn1)C(F)(F)F.C[C@@H]1CCCC[C@H]1n1cc(-c2nc(-c3cnn(C(CO)CO)c3)cn3nccc23)cn1.C[C@@H]1CCCC[C@H]1n1cc(-c2nc(-c3cnn(C[C@@H](O)CO)c3)cn3nccc23)cn1.C[C@@H]1CCCC[C@H]1n1cc(-c2nc(-c3cnn(C[C@H](O)CO)c3)cn3nccc23)cn1.
What is the InChIKey of (2S)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;(2R)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;2-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol;(2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol?
The InChIKey is KKELGZHKZHNOAU-ZRNVXZEZSA-N. The full InChI is InChI=1S/3C22H27N7O2.C19H20F3N7O2/c1-15-4-2-3-5-20(15)28-11-17(9-25-28)22-21-6-7-23-29(21)12-19(26-22)16-8-24-27(10-16)18(13-30)14-31;2*1-15-4-2-3-5-20(15)28-11-17(9-25-28)22-21-6-7-23-29(21)13-19(26-22)16-8-24-27(10-16)12-18(31)14-30;1-2-17(19(20,21)22)29-8-13(6-25-29)18-16-3-4-23-28(16)10-15(26-18)12-5-24-27(7-12)9-14(31)11-30/h6-12,15,18,20,30-31H,2-5,13-14H2,1H3;2*6-11,13,15,18,20,30-31H,2-5,12,14H2,1H3;3-8,10,14,17,30-31H,2,9,11H2,1H3/t15-,20-;15-,18+,20-;15-,18-,20-;14-,17?/m1111/s1.
What are the key properties of (2S)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;(2R)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;2-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol;(2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol?
(2S)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;(2R)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;2-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol;(2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol has a molecular weight of 1699.92 g/mol, XLogP of 10.18, 25 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;(2R)-3-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;2-[4-[4-[1-[(1R,2R)-2-methylcyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol;(2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 159158420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).