4-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile

C12H11N3O — CID 81346146

IUPAC4-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile
SMILESCc1cc(Oc2ccc(C#N)cc2)n(C)n1
InChIInChI=1S/C12H11N3O/c1-9-7-12(15(2)14-9)16-11-5-3-10(8-13)4-6-11/h3-7H,1-2H3
InChIKeyMSTCSFRUALCHAL-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.39
Rot. Bonds2

About 4-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile

4-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile (PubChem CID 81346146) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile
PubChem CID81346146
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name4-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile
SMILESCc1cc(Oc2ccc(C#N)cc2)n(C)n1
InChIInChI=1S/C12H11N3O/c1-9-7-12(15(2)14-9)16-11-5-3-10(8-13)4-6-11/h3-7H,1-2H3
InChIKeyMSTCSFRUALCHAL-UHFFFAOYSA-N
XLogP2.39
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile?
The IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile (CID 81346146) is 4-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile.
What is the SMILES notation for 4-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile?
The canonical SMILES for 4-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile is Cc1cc(Oc2ccc(C#N)cc2)n(C)n1.
What is the InChIKey of 4-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile?
The InChIKey is MSTCSFRUALCHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-9-7-12(15(2)14-9)16-11-5-3-10(8-13)4-6-11/h3-7H,1-2H3.
What are the key properties of 4-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile?
4-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile has a molecular weight of 213.24 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile is sourced from PubChem (CID 81346146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).