bis(3-(4-methoxyanilino)-5-oxo-1,2-dihydropyrazole-4-carbonitrile);hydrate

C22H22N8O5 — CID 139054706

IUPACbis(3-(4-methoxyanilino)-5-oxo-1,2-dihydropyrazole-4-carbonitrile);hydrate
SMILESCOc1ccc(Nc2[nH][nH]c(=O)c2C#N)cc1.COc1ccc(Nc2[nH][nH]c(=O)c2C#N)cc1.O
InChIInChI=1S/2C11H10N4O2.H2O/c2*1-17-8-4-2-7(3-5-8)13-10-9(6-12)11(16)15-14-10;/h2*2-5H,1H3,(H3,13,14,15,16);1H2
InChIKeyIMCQFHULIJUJNK-UHFFFAOYSA-N
MW478.47 g/mol
LogP1.83
Rot. Bonds6

About bis(3-(4-methoxyanilino)-5-oxo-1,2-dihydropyrazole-4-carbonitrile);hydrate

bis(3-(4-methoxyanilino)-5-oxo-1,2-dihydropyrazole-4-carbonitrile);hydrate (PubChem CID 139054706) has the molecular formula C22H22N8O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is bis(3-(4-methoxyanilino)-5-oxo-1,2-dihydropyrazole-4-carbonitrile);hydrate.

Molecular Properties

Compound Namebis(3-(4-methoxyanilino)-5-oxo-1,2-dihydropyrazole-4-carbonitrile);hydrate
PubChem CID139054706
Molecular FormulaC22H22N8O5
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC Namebis(3-(4-methoxyanilino)-5-oxo-1,2-dihydropyrazole-4-carbonitrile);hydrate
SMILESCOc1ccc(Nc2[nH][nH]c(=O)c2C#N)cc1.COc1ccc(Nc2[nH][nH]c(=O)c2C#N)cc1.O
InChIInChI=1S/2C11H10N4O2.H2O/c2*1-17-8-4-2-7(3-5-8)13-10-9(6-12)11(16)15-14-10;/h2*2-5H,1H3,(H3,13,14,15,16);1H2
InChIKeyIMCQFHULIJUJNK-UHFFFAOYSA-N
XLogP1.83
TPSA218.90 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 51.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(3-(4-methoxyanilino)-5-oxo-1,2-dihydropyrazole-4-carbonitrile);hydrate?
The IUPAC name of bis(3-(4-methoxyanilino)-5-oxo-1,2-dihydropyrazole-4-carbonitrile);hydrate (CID 139054706) is bis(3-(4-methoxyanilino)-5-oxo-1,2-dihydropyrazole-4-carbonitrile);hydrate.
What is the SMILES notation for bis(3-(4-methoxyanilino)-5-oxo-1,2-dihydropyrazole-4-carbonitrile);hydrate?
The canonical SMILES for bis(3-(4-methoxyanilino)-5-oxo-1,2-dihydropyrazole-4-carbonitrile);hydrate is COc1ccc(Nc2[nH][nH]c(=O)c2C#N)cc1.COc1ccc(Nc2[nH][nH]c(=O)c2C#N)cc1.O.
What is the InChIKey of bis(3-(4-methoxyanilino)-5-oxo-1,2-dihydropyrazole-4-carbonitrile);hydrate?
The InChIKey is IMCQFHULIJUJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H10N4O2.H2O/c2*1-17-8-4-2-7(3-5-8)13-10-9(6-12)11(16)15-14-10;/h2*2-5H,1H3,(H3,13,14,15,16);1H2.
What are the key properties of bis(3-(4-methoxyanilino)-5-oxo-1,2-dihydropyrazole-4-carbonitrile);hydrate?
bis(3-(4-methoxyanilino)-5-oxo-1,2-dihydropyrazole-4-carbonitrile);hydrate has a molecular weight of 478.47 g/mol, XLogP of 1.83, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(4-methoxyanilino)-5-oxo-1,2-dihydropyrazole-4-carbonitrile);hydrate is sourced from PubChem (CID 139054706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).