3-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-3-yl]-4-methoxybenzonitrile

C16H14N4O2 — CID 141405324

IUPAC3-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-3-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1ccn(C2(CC#N)COC2)n1
InChIInChI=1S/C16H14N4O2/c1-21-15-3-2-12(9-18)8-13(15)14-4-7-20(19-14)16(5-6-17)10-22-11-16/h2-4,7-8H,5,10-11H2,1H3
InChIKeyWDXWELIJIHQTIU-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.07
Rot. Bonds4

About 3-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-3-yl]-4-methoxybenzonitrile

3-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-3-yl]-4-methoxybenzonitrile (PubChem CID 141405324) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-3-yl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-3-yl]-4-methoxybenzonitrile
PubChem CID141405324
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name3-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-3-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1ccn(C2(CC#N)COC2)n1
InChIInChI=1S/C16H14N4O2/c1-21-15-3-2-12(9-18)8-13(15)14-4-7-20(19-14)16(5-6-17)10-22-11-16/h2-4,7-8H,5,10-11H2,1H3
InChIKeyWDXWELIJIHQTIU-UHFFFAOYSA-N
XLogP2.07
TPSA83.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-3-yl]-4-methoxybenzonitrile?
The IUPAC name of 3-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-3-yl]-4-methoxybenzonitrile (CID 141405324) is 3-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-3-yl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-3-yl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-3-yl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1-c1ccn(C2(CC#N)COC2)n1.
What is the InChIKey of 3-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-3-yl]-4-methoxybenzonitrile?
The InChIKey is WDXWELIJIHQTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-21-15-3-2-12(9-18)8-13(15)14-4-7-20(19-14)16(5-6-17)10-22-11-16/h2-4,7-8H,5,10-11H2,1H3.
What are the key properties of 3-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-3-yl]-4-methoxybenzonitrile?
3-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-3-yl]-4-methoxybenzonitrile has a molecular weight of 294.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-3-yl]-4-methoxybenzonitrile is sourced from PubChem (CID 141405324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).