2-[4-[[4-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]ethanol

C20H31N7O2 — CID 59438240

IUPAC2-[4-[[4-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(CN2CCN(c3nccnc3N3CCC(CO)CC3)CC2)cn1
InChIInChI=1S/C20H31N7O2/c28-12-11-27-15-18(13-23-27)14-24-7-9-26(10-8-24)20-19(21-3-4-22-20)25-5-1-17(16-29)2-6-25/h3-4,13,15,17,28-29H,1-2,5-12,14,16H2
InChIKeyDFNKXGWCMQMXNJ-UHFFFAOYSA-N
MW401.52 g/mol
LogP0.20
Rot. Bonds7

About 2-[4-[[4-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]ethanol

2-[4-[[4-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]ethanol (PubChem CID 59438240) has the molecular formula C20H31N7O2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 2-[4-[[4-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]ethanol
PubChem CID59438240
Molecular FormulaC20H31N7O2
Molecular Weight401.52 g/mol
Exact Mass401.25
IUPAC Name2-[4-[[4-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(CN2CCN(c3nccnc3N3CCC(CO)CC3)CC2)cn1
InChIInChI=1S/C20H31N7O2/c28-12-11-27-15-18(13-23-27)14-24-7-9-26(10-8-24)20-19(21-3-4-22-20)25-5-1-17(16-29)2-6-25/h3-4,13,15,17,28-29H,1-2,5-12,14,16H2
InChIKeyDFNKXGWCMQMXNJ-UHFFFAOYSA-N
XLogP0.20
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[4-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]ethanol (CID 59438240) is 2-[4-[[4-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[4-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[4-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]ethanol is OCCn1cc(CN2CCN(c3nccnc3N3CCC(CO)CC3)CC2)cn1.
What is the InChIKey of 2-[4-[[4-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]ethanol?
The InChIKey is DFNKXGWCMQMXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O2/c28-12-11-27-15-18(13-23-27)14-24-7-9-26(10-8-24)20-19(21-3-4-22-20)25-5-1-17(16-29)2-6-25/h3-4,13,15,17,28-29H,1-2,5-12,14,16H2.
What are the key properties of 2-[4-[[4-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]ethanol?
2-[4-[[4-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]ethanol has a molecular weight of 401.52 g/mol, XLogP of 0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 59438240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).