2-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile

C14H16N4O — CID 66025493

IUPAC2-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile
SMILESCc1nn(C(C)C)c(Oc2ccccc2C#N)c1N
InChIInChI=1S/C14H16N4O/c1-9(2)18-14(13(16)10(3)17-18)19-12-7-5-4-6-11(12)8-15/h4-7,9H,16H2,1-3H3
InChIKeyZETWBUWJUWHHHR-UHFFFAOYSA-N
MW256.31 g/mol
LogP3.02
Rot. Bonds3

About 2-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile

2-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile (PubChem CID 66025493) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile.

Molecular Properties

Compound Name2-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile
PubChem CID66025493
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name2-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile
SMILESCc1nn(C(C)C)c(Oc2ccccc2C#N)c1N
InChIInChI=1S/C14H16N4O/c1-9(2)18-14(13(16)10(3)17-18)19-12-7-5-4-6-11(12)8-15/h4-7,9H,16H2,1-3H3
InChIKeyZETWBUWJUWHHHR-UHFFFAOYSA-N
XLogP3.02
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile?
The IUPAC name of 2-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile (CID 66025493) is 2-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile.
What is the SMILES notation for 2-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile?
The canonical SMILES for 2-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile is Cc1nn(C(C)C)c(Oc2ccccc2C#N)c1N.
What is the InChIKey of 2-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile?
The InChIKey is ZETWBUWJUWHHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-9(2)18-14(13(16)10(3)17-18)19-12-7-5-4-6-11(12)8-15/h4-7,9H,16H2,1-3H3.
What are the key properties of 2-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile?
2-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile has a molecular weight of 256.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile is sourced from PubChem (CID 66025493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).