[4-(3-iodo-1-methylpyrazol-5-yl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol

C14H24IN3O2 — CID 126736018

IUPAC[4-(3-iodo-1-methylpyrazol-5-yl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCn1nc(I)cc1C1CCN(C(O)OC(C)(C)C)CC1
InChIInChI=1S/C14H24IN3O2/c1-14(2,3)20-13(19)18-7-5-10(6-8-18)11-9-12(15)16-17(11)4/h9-10,13,19H,5-8H2,1-4H3
InChIKeyMFRXHYBOALFWTE-UHFFFAOYSA-N
MW393.27 g/mol
LogP2.30
Rot. Bonds3

About [4-(3-iodo-1-methylpyrazol-5-yl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol

[4-(3-iodo-1-methylpyrazol-5-yl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 126736018) has the molecular formula C14H24IN3O2 and a molecular weight of 393.27 g/mol. Its IUPAC name is [4-(3-iodo-1-methylpyrazol-5-yl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

Compound Name[4-(3-iodo-1-methylpyrazol-5-yl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
PubChem CID126736018
Molecular FormulaC14H24IN3O2
Molecular Weight393.27 g/mol
Exact Mass393.09
IUPAC Name[4-(3-iodo-1-methylpyrazol-5-yl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCn1nc(I)cc1C1CCN(C(O)OC(C)(C)C)CC1
InChIInChI=1S/C14H24IN3O2/c1-14(2,3)20-13(19)18-7-5-10(6-8-18)11-9-12(15)16-17(11)4/h9-10,13,19H,5-8H2,1-4H3
InChIKeyMFRXHYBOALFWTE-UHFFFAOYSA-N
XLogP2.30
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-iodo-1-methylpyrazol-5-yl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The IUPAC name of [4-(3-iodo-1-methylpyrazol-5-yl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol (CID 126736018) is [4-(3-iodo-1-methylpyrazol-5-yl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol.
What is the SMILES notation for [4-(3-iodo-1-methylpyrazol-5-yl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The canonical SMILES for [4-(3-iodo-1-methylpyrazol-5-yl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol is Cn1nc(I)cc1C1CCN(C(O)OC(C)(C)C)CC1.
What is the InChIKey of [4-(3-iodo-1-methylpyrazol-5-yl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The InChIKey is MFRXHYBOALFWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24IN3O2/c1-14(2,3)20-13(19)18-7-5-10(6-8-18)11-9-12(15)16-17(11)4/h9-10,13,19H,5-8H2,1-4H3.
What are the key properties of [4-(3-iodo-1-methylpyrazol-5-yl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
[4-(3-iodo-1-methylpyrazol-5-yl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 393.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-iodo-1-methylpyrazol-5-yl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 126736018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).