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

C13H9N5O — CID 930702

IUPAC5-amino-1-(4-methylbenzoyl)pyrazole-3,4-dicarbonitrile
SMILESCc1ccc(C(=O)n2nc(C#N)c(C#N)c2N)cc1
InChIInChI=1S/C13H9N5O/c1-8-2-4-9(5-3-8)13(19)18-12(16)10(6-14)11(7-15)17-18/h2-5H,16H2,1H3
InChIKeyRDUGCHKUXDMIOK-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.21
Rot. Bonds1

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

5-amino-1-(4-methylbenzoyl)pyrazole-3,4-dicarbonitrile (PubChem CID 930702) has the molecular formula C13H9N5O and a molecular weight of 251.25 g/mol. Its IUPAC name is 5-amino-1-(4-methylbenzoyl)pyrazole-3,4-dicarbonitrile.

Molecular Properties

Compound Name5-amino-1-(4-methylbenzoyl)pyrazole-3,4-dicarbonitrile
PubChem CID930702
Molecular FormulaC13H9N5O
Molecular Weight251.25 g/mol
Exact Mass251.08
IUPAC Name5-amino-1-(4-methylbenzoyl)pyrazole-3,4-dicarbonitrile
SMILESCc1ccc(C(=O)n2nc(C#N)c(C#N)c2N)cc1
InChIInChI=1S/C13H9N5O/c1-8-2-4-9(5-3-8)13(19)18-12(16)10(6-14)11(7-15)17-18/h2-5H,16H2,1H3
InChIKeyRDUGCHKUXDMIOK-UHFFFAOYSA-N
XLogP1.21
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-methylbenzoyl)pyrazole-3,4-dicarbonitrile?
The IUPAC name of 5-amino-1-(4-methylbenzoyl)pyrazole-3,4-dicarbonitrile (CID 930702) is 5-amino-1-(4-methylbenzoyl)pyrazole-3,4-dicarbonitrile.
What is the SMILES notation for 5-amino-1-(4-methylbenzoyl)pyrazole-3,4-dicarbonitrile?
The canonical SMILES for 5-amino-1-(4-methylbenzoyl)pyrazole-3,4-dicarbonitrile is Cc1ccc(C(=O)n2nc(C#N)c(C#N)c2N)cc1.
What is the InChIKey of 5-amino-1-(4-methylbenzoyl)pyrazole-3,4-dicarbonitrile?
The InChIKey is RDUGCHKUXDMIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O/c1-8-2-4-9(5-3-8)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-methylbenzoyl)pyrazole-3,4-dicarbonitrile?
5-amino-1-(4-methylbenzoyl)pyrazole-3,4-dicarbonitrile has a molecular weight of 251.25 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-methylbenzoyl)pyrazole-3,4-dicarbonitrile is sourced from PubChem (CID 930702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).