About [1-[3-[4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride
[1-[3-[4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride (PubChem CID 66602074) has the molecular formula C25H33ClFN7O
and a molecular weight of 502.04 g/mol. Its IUPAC name is [1-[3-[4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride.
Molecular Properties
| Compound Name | [1-[3-[4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride |
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| PubChem CID | 66602074 |
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| Molecular Formula | C25H33ClFN7O |
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| Molecular Weight | 502.04 g/mol |
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| Exact Mass | 501.24 |
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| IUPAC Name | [1-[3-[4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride |
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| SMILES | Cc1c(CN2CCN(c3nccnc3N3CCC(CO)CC3)CC2)cnn1-c1ccc(F)cc1.Cl |
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| InChI | InChI=1S/C25H32FN7O.ClH/c1-19-21(16-29-33(19)23-4-2-22(26)3-5-23)17-30-12-14-32(15-13-30)25-24(27-8-9-28-25)31-10-6-20(18-34)7-11-31;/h2-5,8-9,16,20,34H,6-7,10-15,17-18H2,1H3;1H |
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| InChIKey | BWGOHQFSDSXBDS-UHFFFAOYSA-N |
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| XLogP | 3.06 |
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| TPSA | 73.55 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.04 |
| LogP ≤ 5 | 3.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [1-[3-[4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride?
The IUPAC name of [1-[3-[4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride (CID 66602074) is [1-[3-[4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride.
What is the SMILES notation for [1-[3-[4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride?
The canonical SMILES for [1-[3-[4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride is Cc1c(CN2CCN(c3nccnc3N3CCC(CO)CC3)CC2)cnn1-c1ccc(F)cc1.Cl.
What is the InChIKey of [1-[3-[4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride?
The InChIKey is BWGOHQFSDSXBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN7O.ClH/c1-19-21(16-29-33(19)23-4-2-22(26)3-5-23)17-30-12-14-32(15-13-30)25-24(27-8-9-28-25)31-10-6-20(18-34)7-11-31;/h2-5,8-9,16,20,34H,6-7,10-15,17-18H2,1H3;1H.
What are the key properties of [1-[3-[4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride?
[1-[3-[4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride has a molecular weight of 502.04 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride is sourced from PubChem (CID 66602074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).