[4-[(3,5-diamino-1-benzoylpyrazol-4-yl)hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium

C16H14N7O3- — CID 163163853

IUPAC[4-[(3,5-diamino-1-benzoylpyrazol-4-yl)hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
SMILESNc1nn(C(=O)c2ccccc2)c(N)c1NN=C1C=CC(=[N+]([O-])[O-])C=C1
InChIInChI=1S/C16H14N7O3/c17-14-13(20-19-11-6-8-12(9-7-11)23(25)26)15(18)22(21-14)16(24)10-4-2-1-3-5-10/h1-9,20H,(H4-,17,18,19,21,25,26)/q-1
InChIKeyCDUUCRXMKKVAKW-UHFFFAOYSA-N
MW352.33 g/mol
LogP1.08
Rot. Bonds3

About [4-[(3,5-diamino-1-benzoylpyrazol-4-yl)hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium

[4-[(3,5-diamino-1-benzoylpyrazol-4-yl)hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium (PubChem CID 163163853) has the molecular formula C16H14N7O3- and a molecular weight of 352.33 g/mol. Its IUPAC name is [4-[(3,5-diamino-1-benzoylpyrazol-4-yl)hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium.

Molecular Properties

Compound Name[4-[(3,5-diamino-1-benzoylpyrazol-4-yl)hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
PubChem CID163163853
Molecular FormulaC16H14N7O3-
Molecular Weight352.33 g/mol
Exact Mass352.12
IUPAC Name[4-[(3,5-diamino-1-benzoylpyrazol-4-yl)hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
SMILESNc1nn(C(=O)c2ccccc2)c(N)c1NN=C1C=CC(=[N+]([O-])[O-])C=C1
InChIInChI=1S/C16H14N7O3/c17-14-13(20-19-11-6-8-12(9-7-11)23(25)26)15(18)22(21-14)16(24)10-4-2-1-3-5-10/h1-9,20H,(H4-,17,18,19,21,25,26)/q-1
InChIKeyCDUUCRXMKKVAKW-UHFFFAOYSA-N
XLogP1.08
TPSA160.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-diamino-1-benzoylpyrazol-4-yl)hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
The IUPAC name of [4-[(3,5-diamino-1-benzoylpyrazol-4-yl)hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium (CID 163163853) is [4-[(3,5-diamino-1-benzoylpyrazol-4-yl)hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium.
What is the SMILES notation for [4-[(3,5-diamino-1-benzoylpyrazol-4-yl)hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
The canonical SMILES for [4-[(3,5-diamino-1-benzoylpyrazol-4-yl)hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium is Nc1nn(C(=O)c2ccccc2)c(N)c1NN=C1C=CC(=[N+]([O-])[O-])C=C1.
What is the InChIKey of [4-[(3,5-diamino-1-benzoylpyrazol-4-yl)hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
The InChIKey is CDUUCRXMKKVAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N7O3/c17-14-13(20-19-11-6-8-12(9-7-11)23(25)26)15(18)22(21-14)16(24)10-4-2-1-3-5-10/h1-9,20H,(H4-,17,18,19,21,25,26)/q-1.
What are the key properties of [4-[(3,5-diamino-1-benzoylpyrazol-4-yl)hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
[4-[(3,5-diamino-1-benzoylpyrazol-4-yl)hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium has a molecular weight of 352.33 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-diamino-1-benzoylpyrazol-4-yl)hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium is sourced from PubChem (CID 163163853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).