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

C19H18N12O — CID 135438535

IUPACbis[3-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone
SMILESNc1n[nH]c(N)c1/N=N/c1cccc(C(=O)c2cccc(/N=N/c3c(N)n[nH]c3N)c2)c1
InChIInChI=1S/C19H18N12O/c20-16-13(17(21)29-28-16)26-24-11-5-1-3-9(7-11)15(32)10-4-2-6-12(8-10)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+
InChIKeyHARVHIGMYCFLOA-OWUYFMIJSA-N
MW430.44 g/mol
LogP3.52
Rot. Bonds6

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

bis[3-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone (PubChem CID 135438535) has the molecular formula C19H18N12O and a molecular weight of 430.44 g/mol. Its IUPAC name is bis[3-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone.

Molecular Properties

Compound Namebis[3-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone
PubChem CID135438535
Molecular FormulaC19H18N12O
Molecular Weight430.44 g/mol
Exact Mass430.17
IUPAC Namebis[3-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone
SMILESNc1n[nH]c(N)c1/N=N/c1cccc(C(=O)c2cccc(/N=N/c3c(N)n[nH]c3N)c2)c1
InChIInChI=1S/C19H18N12O/c20-16-13(17(21)29-28-16)26-24-11-5-1-3-9(7-11)15(32)10-4-2-6-12(8-10)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+
InChIKeyHARVHIGMYCFLOA-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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Frequently Asked Questions

What is the IUPAC name of bis[3-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone?
The IUPAC name of bis[3-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone (CID 135438535) is bis[3-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone.
What is the SMILES notation for bis[3-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone?
The canonical SMILES for bis[3-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone is Nc1n[nH]c(N)c1/N=N/c1cccc(C(=O)c2cccc(/N=N/c3c(N)n[nH]c3N)c2)c1.
What is the InChIKey of bis[3-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone?
The InChIKey is HARVHIGMYCFLOA-OWUYFMIJSA-N. The full InChI is InChI=1S/C19H18N12O/c20-16-13(17(21)29-28-16)26-24-11-5-1-3-9(7-11)15(32)10-4-2-6-12(8-10)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[3-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone?
bis[3-[(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[3-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone is sourced from PubChem (CID 135438535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).