4-methoxy-2-pyrazol-1-ylbenzonitrile

C11H9N3O — CID 44604163

IUPAC4-methoxy-2-pyrazol-1-ylbenzonitrile
SMILESCOc1ccc(C#N)c(-n2cccn2)c1
InChIInChI=1S/C11H9N3O/c1-15-10-4-3-9(8-12)11(7-10)14-6-2-5-13-14/h2-7H,1H3
InChIKeyQRRHHEJIOSTXJQ-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.75
Rot. Bonds2

About 4-methoxy-2-pyrazol-1-ylbenzonitrile

4-methoxy-2-pyrazol-1-ylbenzonitrile (PubChem CID 44604163) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-methoxy-2-pyrazol-1-ylbenzonitrile.

Molecular Properties

Compound Name4-methoxy-2-pyrazol-1-ylbenzonitrile
PubChem CID44604163
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC Name4-methoxy-2-pyrazol-1-ylbenzonitrile
SMILESCOc1ccc(C#N)c(-n2cccn2)c1
InChIInChI=1S/C11H9N3O/c1-15-10-4-3-9(8-12)11(7-10)14-6-2-5-13-14/h2-7H,1H3
InChIKeyQRRHHEJIOSTXJQ-UHFFFAOYSA-N
XLogP1.75
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-pyrazol-1-ylbenzonitrile?
The IUPAC name of 4-methoxy-2-pyrazol-1-ylbenzonitrile (CID 44604163) is 4-methoxy-2-pyrazol-1-ylbenzonitrile.
What is the SMILES notation for 4-methoxy-2-pyrazol-1-ylbenzonitrile?
The canonical SMILES for 4-methoxy-2-pyrazol-1-ylbenzonitrile is COc1ccc(C#N)c(-n2cccn2)c1.
What is the InChIKey of 4-methoxy-2-pyrazol-1-ylbenzonitrile?
The InChIKey is QRRHHEJIOSTXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O/c1-15-10-4-3-9(8-12)11(7-10)14-6-2-5-13-14/h2-7H,1H3.
What are the key properties of 4-methoxy-2-pyrazol-1-ylbenzonitrile?
4-methoxy-2-pyrazol-1-ylbenzonitrile has a molecular weight of 199.21 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-pyrazol-1-ylbenzonitrile is sourced from PubChem (CID 44604163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).