3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile

C11H15N3O2 — CID 103715747

IUPAC3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile
SMILESCn1cc(C(O)C2(C#N)CCCOC2)cn1
InChIInChI=1S/C11H15N3O2/c1-14-6-9(5-13-14)10(15)11(7-12)3-2-4-16-8-11/h5-6,10,15H,2-4,8H2,1H3
InChIKeyIUDHJLMOUNBVRG-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.77
Rot. Bonds2

About 3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile

3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile (PubChem CID 103715747) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile.

Molecular Properties

Compound Name3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile
PubChem CID103715747
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile
SMILESCn1cc(C(O)C2(C#N)CCCOC2)cn1
InChIInChI=1S/C11H15N3O2/c1-14-6-9(5-13-14)10(15)11(7-12)3-2-4-16-8-11/h5-6,10,15H,2-4,8H2,1H3
InChIKeyIUDHJLMOUNBVRG-UHFFFAOYSA-N
XLogP0.77
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile?
The IUPAC name of 3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile (CID 103715747) is 3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile.
What is the SMILES notation for 3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile?
The canonical SMILES for 3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile is Cn1cc(C(O)C2(C#N)CCCOC2)cn1.
What is the InChIKey of 3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile?
The InChIKey is IUDHJLMOUNBVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-14-6-9(5-13-14)10(15)11(7-12)3-2-4-16-8-11/h5-6,10,15H,2-4,8H2,1H3.
What are the key properties of 3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile?
3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile has a molecular weight of 221.26 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile is sourced from PubChem (CID 103715747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).