(3,5-diamino-4-phenyldiazenylpyrazol-1-yl)-phenylmethanone

C16H14N6O — CID 135418217

IUPAC(3,5-diamino-4-phenyldiazenylpyrazol-1-yl)-phenylmethanone
SMILESNc1nn(C(=O)c2ccccc2)c(N)c1/N=N/c1ccccc1
InChIInChI=1S/C16H14N6O/c17-14-13(20-19-12-9-5-2-6-10-12)15(18)22(21-14)16(23)11-7-3-1-4-8-11/h1-10H,18H2,(H2,17,21)/b20-19+
InChIKeyIFGLKCAHWDTUSU-FMQUCBEESA-N
MW306.33 g/mol
LogP3.15
Rot. Bonds3

About (3,5-diamino-4-phenyldiazenylpyrazol-1-yl)-phenylmethanone

(3,5-diamino-4-phenyldiazenylpyrazol-1-yl)-phenylmethanone (PubChem CID 135418217) has the molecular formula C16H14N6O and a molecular weight of 306.33 g/mol. Its IUPAC name is (3,5-diamino-4-phenyldiazenylpyrazol-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(3,5-diamino-4-phenyldiazenylpyrazol-1-yl)-phenylmethanone
PubChem CID135418217
Molecular FormulaC16H14N6O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name(3,5-diamino-4-phenyldiazenylpyrazol-1-yl)-phenylmethanone
SMILESNc1nn(C(=O)c2ccccc2)c(N)c1/N=N/c1ccccc1
InChIInChI=1S/C16H14N6O/c17-14-13(20-19-12-9-5-2-6-10-12)15(18)22(21-14)16(23)11-7-3-1-4-8-11/h1-10H,18H2,(H2,17,21)/b20-19+
InChIKeyIFGLKCAHWDTUSU-FMQUCBEESA-N
XLogP3.15
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[3,5-diamino-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]-pyridin-4-ylmethanone
CID 1494797
3-[(3,5-diamino-1-methylpyrazol-4-yl)diazenyl]benzoic acid
CID 1494767
1-[3,5-diamino-4-[(4-ethoxyphenyl)diazenyl]pyrazol-1-yl]ethanone
CID 1494811
[4-[(3,5-diamino-1-benzoylpyrazol-4-yl)hydrazinylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
CID 163163853
1-[2-[3,5-diamino-4-(pyridin-3-yldiazenyl)pyrazol-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 135744064
diphenyldiazene;urea
CID 175083568
5-amino-3-benzoyl-1,3,4-thiadiazol-2-one
CID 5323675
3,5-diamino-2,4-bis(phenyldiazenyl)-6-[(4-phenyldiazenylphenyl)diazenyl]benzoic acid
CID 89254790
2-[4-[[3-methyl-5-phenyl-1-(pyridine-4-carbonyl)pyrazol-4-yl]diazenyl]phenyl]sulfonylguanidine
CID 10601067
6-acetyl-2-amino-7-(4-methoxyphenyl)-3-phenyldiazenyl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 136736135
(5-amino-3-tert-butylpyrazol-1-yl)-phenylmethanone
CID 110471175
4-phenyldiazenylbenzoic acid
CID 15276

Frequently Asked Questions

What is the IUPAC name of (3,5-diamino-4-phenyldiazenylpyrazol-1-yl)-phenylmethanone?
The IUPAC name of (3,5-diamino-4-phenyldiazenylpyrazol-1-yl)-phenylmethanone (CID 135418217) is (3,5-diamino-4-phenyldiazenylpyrazol-1-yl)-phenylmethanone.
What is the SMILES notation for (3,5-diamino-4-phenyldiazenylpyrazol-1-yl)-phenylmethanone?
The canonical SMILES for (3,5-diamino-4-phenyldiazenylpyrazol-1-yl)-phenylmethanone is Nc1nn(C(=O)c2ccccc2)c(N)c1/N=N/c1ccccc1.
What is the InChIKey of (3,5-diamino-4-phenyldiazenylpyrazol-1-yl)-phenylmethanone?
The InChIKey is IFGLKCAHWDTUSU-FMQUCBEESA-N. The full InChI is InChI=1S/C16H14N6O/c17-14-13(20-19-12-9-5-2-6-10-12)15(18)22(21-14)16(23)11-7-3-1-4-8-11/h1-10H,18H2,(H2,17,21)/b20-19+.
What are the key properties of (3,5-diamino-4-phenyldiazenylpyrazol-1-yl)-phenylmethanone?
(3,5-diamino-4-phenyldiazenylpyrazol-1-yl)-phenylmethanone has a molecular weight of 306.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diamino-4-phenyldiazenylpyrazol-1-yl)-phenylmethanone is sourced from PubChem (CID 135418217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).