2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-piperidin-4-ylethanol

C13H22BrN3O — CID 80560441

IUPAC2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-piperidin-4-ylethanol
SMILESCCn1nc(C)c(Br)c1CC(O)C1CCNCC1
InChIInChI=1S/C13H22BrN3O/c1-3-17-11(13(14)9(2)16-17)8-12(18)10-4-6-15-7-5-10/h10,12,15,18H,3-8H2,1-2H3
InChIKeyZKVKRDPRRYMDFO-UHFFFAOYSA-N
MW316.24 g/mol
LogP1.88
Rot. Bonds4

About 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-piperidin-4-ylethanol

2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-piperidin-4-ylethanol (PubChem CID 80560441) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-piperidin-4-ylethanol.

Molecular Properties

Compound Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-piperidin-4-ylethanol
PubChem CID80560441
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-piperidin-4-ylethanol
SMILESCCn1nc(C)c(Br)c1CC(O)C1CCNCC1
InChIInChI=1S/C13H22BrN3O/c1-3-17-11(13(14)9(2)16-17)8-12(18)10-4-6-15-7-5-10/h10,12,15,18H,3-8H2,1-2H3
InChIKeyZKVKRDPRRYMDFO-UHFFFAOYSA-N
XLogP1.88
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-piperidin-4-ylethanol?
The IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-piperidin-4-ylethanol (CID 80560441) is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-piperidin-4-ylethanol.
What is the SMILES notation for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-piperidin-4-ylethanol?
The canonical SMILES for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-piperidin-4-ylethanol is CCn1nc(C)c(Br)c1CC(O)C1CCNCC1.
What is the InChIKey of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-piperidin-4-ylethanol?
The InChIKey is ZKVKRDPRRYMDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-3-17-11(13(14)9(2)16-17)8-12(18)10-4-6-15-7-5-10/h10,12,15,18H,3-8H2,1-2H3.
What are the key properties of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-piperidin-4-ylethanol?
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-piperidin-4-ylethanol has a molecular weight of 316.24 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-piperidin-4-ylethanol is sourced from PubChem (CID 80560441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).