bis[4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone

C19H18N12O — CID 135461066

IUPACbis[4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone
SMILESNc1n[nH]c(N)c1/N=N/c1ccc(C(=O)c2ccc(/N=N/c3c(N)n[nH]c3N)cc2)cc1
InChIInChI=1S/C19H18N12O/c20-16-13(17(21)29-28-16)26-24-11-5-1-9(2-6-11)15(32)10-3-7-12(8-4-10)25-27-14-18(22)30-31-19(14)23/h1-8H,(H5,20,21,28,29)(H5,22,23,30,31)/b26-24+,27-25+
InChIKeyIYTXVWLGZLUFNA-OWUYFMIJSA-N
MW430.44 g/mol
LogP3.52
Rot. Bonds6

About bis[4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone

bis[4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone (PubChem CID 135461066) has the molecular formula C19H18N12O and a molecular weight of 430.44 g/mol. Its IUPAC name is bis[4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone.

Molecular Properties

Compound Namebis[4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone
PubChem CID135461066
Molecular FormulaC19H18N12O
Molecular Weight430.44 g/mol
Exact Mass430.17
IUPAC Namebis[4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone
SMILESNc1n[nH]c(N)c1/N=N/c1ccc(C(=O)c2ccc(/N=N/c3c(N)n[nH]c3N)cc2)cc1
InChIInChI=1S/C19H18N12O/c20-16-13(17(21)29-28-16)26-24-11-5-1-9(2-6-11)15(32)10-3-7-12(8-4-10)25-27-14-18(22)30-31-19(14)23/h1-8H,(H5,20,21,28,29)(H5,22,23,30,31)/b26-24+,27-25+
InChIKeyIYTXVWLGZLUFNA-OWUYFMIJSA-N
XLogP3.52
TPSA227.95 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500430.44
LogP ≤ 53.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

bis[3-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone
CID 135438535
4-[(4-bromo-3-chlorophenyl)diazenyl]-1H-pyrazole-3,5-diamine
CID 135414390
4-[(3-fluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine
CID 694534
4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)diazenyl]-1H-pyrazole-3,5-diamine
CID 135744098
4-[(3-methylsulfonylphenyl)diazenyl]-1H-pyrazole-3,5-diamine
CID 135401185
5-[(4-acetylphenyl)diazenyl]-6-amino-1H-pyrimidine-2,4-dione
CID 137199513
4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-2-(diethylaminomethyl)phenol
CID 135744089
4-[(3-methoxyphenyl)diazenyl]-1H-pyrazole-3,5-diamine
CID 1494746
4-[(5-chloro-2-fluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine
CID 135525489
4-[(6-morpholin-4-yl-3-pyridinyl)diazenyl]-1H-pyrazole-3,5-diamine
CID 135744084
1-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]naphthalen-2-ol
CID 135418326
4-[(5-bromo-2-fluorophenyl)diazenyl]-1H-pyrazole-3,5-diamine
CID 162739702

Frequently Asked Questions

What is the IUPAC name of bis[4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone?
The IUPAC name of bis[4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone (CID 135461066) is bis[4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone.
What is the SMILES notation for bis[4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone?
The canonical SMILES for bis[4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone is Nc1n[nH]c(N)c1/N=N/c1ccc(C(=O)c2ccc(/N=N/c3c(N)n[nH]c3N)cc2)cc1.
What is the InChIKey of bis[4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone?
The InChIKey is IYTXVWLGZLUFNA-OWUYFMIJSA-N. The full InChI is InChI=1S/C19H18N12O/c20-16-13(17(21)29-28-16)26-24-11-5-1-9(2-6-11)15(32)10-3-7-12(8-4-10)25-27-14-18(22)30-31-19(14)23/h1-8H,(H5,20,21,28,29)(H5,22,23,30,31)/b26-24+,27-25+.
What are the key properties of bis[4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone?
bis[4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone has a molecular weight of 430.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone is sourced from PubChem (CID 135461066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).