[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol

C25H29Cl2N5O — CID 134325090

About [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol (PubChem CID 134325090) has the molecular formula C25H29Cl2N5O and a molecular weight of 486.45 g/mol. Its IUPAC name is [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 134325090
• Molecular Formula: C25H29Cl2N5O
• Molecular Weight: 486.45 g/mol
• Exact Mass: 485.17
• IUPAC Name: [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol
• SMILES: Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(C3=CCC(N4CCC[C@H]4CO)CC3)cnc12
• InChI: InChI=1S/C25H29Cl2N5O/c1-15-24-25(32(30-15)16(2)21-10-7-18(26)12-22(21)27)29-23(13-28-24)17-5-8-19(9-6-17)31-11-3-4-20(31)14-33/h5,7,10,12-13,16,19-20,33H,3-4,6,8-9,11,14H2,1-2H3/t16-,19?,20+/m1/s1
• InChIKey: LRFFPLSQTMJFNS-VBHUFULTSA-N
• XLogP: 5.44
• TPSA: 67.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.45
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol (CID 134325090) is [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(C3=CCC(N4CCC[C@H]4CO)CC3)cnc12.

What is the InChIKey of [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol?

The InChIKey is LRFFPLSQTMJFNS-VBHUFULTSA-N. The full InChI is InChI=1S/C25H29Cl2N5O/c1-15-24-25(32(30-15)16(2)21-10-7-18(26)12-22(21)27)29-23(13-28-24)17-5-8-19(9-6-17)31-11-3-4-20(31)14-33/h5,7,10,12-13,16,19-20,33H,3-4,6,8-9,11,14H2,1-2H3/t16-,19?,20+/m1/s1.

What are the key properties of [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol?

[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol has a molecular weight of 486.45 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 134325090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).