5-amino-1-(4-methoxybenzoyl)pyrazole-3,4-dicarbonitrile

C13H9N5O2 — CID 945667

IUPAC5-amino-1-(4-methoxybenzoyl)pyrazole-3,4-dicarbonitrile
SMILESCOc1ccc(C(=O)n2nc(C#N)c(C#N)c2N)cc1
InChIInChI=1S/C13H9N5O2/c1-20-9-4-2-8(3-5-9)13(19)18-12(16)10(6-14)11(7-15)17-18/h2-5H,16H2,1H3
InChIKeyONVHAKZFLAIFFH-UHFFFAOYSA-N
MW267.25 g/mol
LogP0.91
Rot. Bonds2

About 5-amino-1-(4-methoxybenzoyl)pyrazole-3,4-dicarbonitrile

5-amino-1-(4-methoxybenzoyl)pyrazole-3,4-dicarbonitrile (PubChem CID 945667) has the molecular formula C13H9N5O2 and a molecular weight of 267.25 g/mol. Its IUPAC name is 5-amino-1-(4-methoxybenzoyl)pyrazole-3,4-dicarbonitrile.

Molecular Properties

Compound Name5-amino-1-(4-methoxybenzoyl)pyrazole-3,4-dicarbonitrile
PubChem CID945667
Molecular FormulaC13H9N5O2
Molecular Weight267.25 g/mol
Exact Mass267.08
IUPAC Name5-amino-1-(4-methoxybenzoyl)pyrazole-3,4-dicarbonitrile
SMILESCOc1ccc(C(=O)n2nc(C#N)c(C#N)c2N)cc1
InChIInChI=1S/C13H9N5O2/c1-20-9-4-2-8(3-5-9)13(19)18-12(16)10(6-14)11(7-15)17-18/h2-5H,16H2,1H3
InChIKeyONVHAKZFLAIFFH-UHFFFAOYSA-N
XLogP0.91
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-methoxybenzoyl)pyrazole-3,4-dicarbonitrile?
The IUPAC name of 5-amino-1-(4-methoxybenzoyl)pyrazole-3,4-dicarbonitrile (CID 945667) is 5-amino-1-(4-methoxybenzoyl)pyrazole-3,4-dicarbonitrile.
What is the SMILES notation for 5-amino-1-(4-methoxybenzoyl)pyrazole-3,4-dicarbonitrile?
The canonical SMILES for 5-amino-1-(4-methoxybenzoyl)pyrazole-3,4-dicarbonitrile is COc1ccc(C(=O)n2nc(C#N)c(C#N)c2N)cc1.
What is the InChIKey of 5-amino-1-(4-methoxybenzoyl)pyrazole-3,4-dicarbonitrile?
The InChIKey is ONVHAKZFLAIFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O2/c1-20-9-4-2-8(3-5-9)13(19)18-12(16)10(6-14)11(7-15)17-18/h2-5H,16H2,1H3.
What are the key properties of 5-amino-1-(4-methoxybenzoyl)pyrazole-3,4-dicarbonitrile?
5-amino-1-(4-methoxybenzoyl)pyrazole-3,4-dicarbonitrile has a molecular weight of 267.25 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-methoxybenzoyl)pyrazole-3,4-dicarbonitrile is sourced from PubChem (CID 945667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).