3-[4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-1H-pyrazol-3-yl]benzonitrile

C21H17N3O2 — CID 69380125

IUPAC3-[4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-1H-pyrazol-3-yl]benzonitrile
SMILESCc1[nH]nc(-c2cccc(C#N)c2)c1C1=COC=C(C2=CC=CCC2)O1
InChIInChI=1S/C21H17N3O2/c1-14-20(21(24-23-14)17-9-5-6-15(10-17)11-22)19-13-25-12-18(26-19)16-7-3-2-4-8-16/h2-3,5-7,9-10,12-13H,4,8H2,1H3,(H,23,24)
InChIKeySDVQIARAIRCQGT-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.72
Rot. Bonds3

About 3-[4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-1H-pyrazol-3-yl]benzonitrile

3-[4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-1H-pyrazol-3-yl]benzonitrile (PubChem CID 69380125) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-[4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-1H-pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-1H-pyrazol-3-yl]benzonitrile
PubChem CID69380125
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name3-[4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-1H-pyrazol-3-yl]benzonitrile
SMILESCc1[nH]nc(-c2cccc(C#N)c2)c1C1=COC=C(C2=CC=CCC2)O1
InChIInChI=1S/C21H17N3O2/c1-14-20(21(24-23-14)17-9-5-6-15(10-17)11-22)19-13-25-12-18(26-19)16-7-3-2-4-8-16/h2-3,5-7,9-10,12-13H,4,8H2,1H3,(H,23,24)
InChIKeySDVQIARAIRCQGT-UHFFFAOYSA-N
XLogP4.72
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-1H-pyrazol-3-yl]benzonitrile?
The IUPAC name of 3-[4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-1H-pyrazol-3-yl]benzonitrile (CID 69380125) is 3-[4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-1H-pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-1H-pyrazol-3-yl]benzonitrile?
The canonical SMILES for 3-[4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-1H-pyrazol-3-yl]benzonitrile is Cc1[nH]nc(-c2cccc(C#N)c2)c1C1=COC=C(C2=CC=CCC2)O1.
What is the InChIKey of 3-[4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-1H-pyrazol-3-yl]benzonitrile?
The InChIKey is SDVQIARAIRCQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-14-20(21(24-23-14)17-9-5-6-15(10-17)11-22)19-13-25-12-18(26-19)16-7-3-2-4-8-16/h2-3,5-7,9-10,12-13H,4,8H2,1H3,(H,23,24).
What are the key properties of 3-[4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-1H-pyrazol-3-yl]benzonitrile?
3-[4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-1H-pyrazol-3-yl]benzonitrile has a molecular weight of 343.39 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-1H-pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 69380125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).