2-(3-chlorophenyl)-2-[5-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethanol

C22H23ClN8O — CID 166631292

IUPAC2-(3-chlorophenyl)-2-[5-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethanol
SMILESCc1cnc(Nc2ccnn2C)nc1N1Cc2cn(C(CO)c3cccc(Cl)c3)nc2C1
InChIInChI=1S/C22H23ClN8O/c1-14-9-24-22(26-20-6-7-25-29(20)2)27-21(14)30-10-16-11-31(28-18(16)12-30)19(13-32)15-4-3-5-17(23)8-15/h3-9,11,19,32H,10,12-13H2,1-2H3,(H,24,26,27)
InChIKeyOHRDYUVOWZZVKK-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.21
Rot. Bonds6

About 2-(3-chlorophenyl)-2-[5-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethanol

2-(3-chlorophenyl)-2-[5-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethanol (PubChem CID 166631292) has the molecular formula C22H23ClN8O and a molecular weight of 450.93 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-[5-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethanol.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-[5-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethanol
PubChem CID166631292
Molecular FormulaC22H23ClN8O
Molecular Weight450.93 g/mol
Exact Mass450.17
IUPAC Name2-(3-chlorophenyl)-2-[5-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethanol
SMILESCc1cnc(Nc2ccnn2C)nc1N1Cc2cn(C(CO)c3cccc(Cl)c3)nc2C1
InChIInChI=1S/C22H23ClN8O/c1-14-9-24-22(26-20-6-7-25-29(20)2)27-21(14)30-10-16-11-31(28-18(16)12-30)19(13-32)15-4-3-5-17(23)8-15/h3-9,11,19,32H,10,12-13H2,1-2H3,(H,24,26,27)
InChIKeyOHRDYUVOWZZVKK-UHFFFAOYSA-N
XLogP3.21
TPSA96.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(3-chlorophenyl)-2-[5-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-[5-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethanol?
The IUPAC name of 2-(3-chlorophenyl)-2-[5-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethanol (CID 166631292) is 2-(3-chlorophenyl)-2-[5-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethanol.
What is the SMILES notation for 2-(3-chlorophenyl)-2-[5-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethanol?
The canonical SMILES for 2-(3-chlorophenyl)-2-[5-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethanol is Cc1cnc(Nc2ccnn2C)nc1N1Cc2cn(C(CO)c3cccc(Cl)c3)nc2C1.
What is the InChIKey of 2-(3-chlorophenyl)-2-[5-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethanol?
The InChIKey is OHRDYUVOWZZVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN8O/c1-14-9-24-22(26-20-6-7-25-29(20)2)27-21(14)30-10-16-11-31(28-18(16)12-30)19(13-32)15-4-3-5-17(23)8-15/h3-9,11,19,32H,10,12-13H2,1-2H3,(H,24,26,27).
What are the key properties of 2-(3-chlorophenyl)-2-[5-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethanol?
2-(3-chlorophenyl)-2-[5-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethanol has a molecular weight of 450.93 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-[5-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethanol is sourced from PubChem (CID 166631292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).