1-[3,5-diamino-4-[(4-ethoxyphenyl)diazenyl]pyrazol-1-yl]ethanone

C13H16N6O2 — CID 1494811

IUPAC1-[3,5-diamino-4-[(4-ethoxyphenyl)diazenyl]pyrazol-1-yl]ethanone
SMILESCCOc1ccc(/N=N/c2c(N)nn(C(C)=O)c2N)cc1
InChIInChI=1S/C13H16N6O2/c1-3-21-10-6-4-9(5-7-10)16-17-11-12(14)18-19(8(2)20)13(11)15/h4-7H,3,15H2,1-2H3,(H2,14,18)/b17-16+
InChIKeyFKBDSAMOEBMMLD-WUKNDPDISA-N
MW288.31 g/mol
LogP2.52
Rot. Bonds4

About 1-[3,5-diamino-4-[(4-ethoxyphenyl)diazenyl]pyrazol-1-yl]ethanone

1-[3,5-diamino-4-[(4-ethoxyphenyl)diazenyl]pyrazol-1-yl]ethanone (PubChem CID 1494811) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[3,5-diamino-4-[(4-ethoxyphenyl)diazenyl]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-diamino-4-[(4-ethoxyphenyl)diazenyl]pyrazol-1-yl]ethanone
PubChem CID1494811
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name1-[3,5-diamino-4-[(4-ethoxyphenyl)diazenyl]pyrazol-1-yl]ethanone
SMILESCCOc1ccc(/N=N/c2c(N)nn(C(C)=O)c2N)cc1
InChIInChI=1S/C13H16N6O2/c1-3-21-10-6-4-9(5-7-10)16-17-11-12(14)18-19(8(2)20)13(11)15/h4-7H,3,15H2,1-2H3,(H2,14,18)/b17-16+
InChIKeyFKBDSAMOEBMMLD-WUKNDPDISA-N
XLogP2.52
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

5-Imino-4-((4-methoxyphenyl)diazenyl)-2-methyl-2,5-dihydro-1H-pyrazol-3-amine
CID 228622
1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-amine
CID 5155686
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-(4-ethoxyphenyl)urea
CID 42730466
Ethyl 3,5-diamino-4-[(4-hydroxyphenyl)diazenyl]pyrazole-1-carboxylate
CID 136204909
1-[3,5-Diamino-4-[(4-hydroxyphenyl)diazenyl]pyrazol-1-yl]ethanone
CID 136863744
6-Amino-7-[(4-hydroxyphenyl)diazenyl]-2-methylimidazo[2,1-e]pyrazol-3-one
CID 172453700
N-[1-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-phenoxyacetamide
CID 46107079
1-(2-Fluoro-4-methoxyphenyl)-3-methylpyrazole-4,5-diamine
CID 68382317
2-[4-(1-Fluoroethoxy)phenyl]-5-methylpyrazol-3-amine
CID 71203699
5-amino-1-(4-ethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
CID 17591384
14-Amino-15-[(4-methoxyphenyl)diazenyl]-2-oxa-12,13,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3,5,7,9,13,15-heptaen-11-one
CID 162640280
1-(4-Ethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-amine
CID 93741684

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-diamino-4-[(4-ethoxyphenyl)diazenyl]pyrazol-1-yl]ethanone?
The IUPAC name of 1-[3,5-diamino-4-[(4-ethoxyphenyl)diazenyl]pyrazol-1-yl]ethanone (CID 1494811) is 1-[3,5-diamino-4-[(4-ethoxyphenyl)diazenyl]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[3,5-diamino-4-[(4-ethoxyphenyl)diazenyl]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[3,5-diamino-4-[(4-ethoxyphenyl)diazenyl]pyrazol-1-yl]ethanone is CCOc1ccc(/N=N/c2c(N)nn(C(C)=O)c2N)cc1.
What is the InChIKey of 1-[3,5-diamino-4-[(4-ethoxyphenyl)diazenyl]pyrazol-1-yl]ethanone?
The InChIKey is FKBDSAMOEBMMLD-WUKNDPDISA-N. The full InChI is InChI=1S/C13H16N6O2/c1-3-21-10-6-4-9(5-7-10)16-17-11-12(14)18-19(8(2)20)13(11)15/h4-7H,3,15H2,1-2H3,(H2,14,18)/b17-16+.
What are the key properties of 1-[3,5-diamino-4-[(4-ethoxyphenyl)diazenyl]pyrazol-1-yl]ethanone?
1-[3,5-diamino-4-[(4-ethoxyphenyl)diazenyl]pyrazol-1-yl]ethanone has a molecular weight of 288.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-diamino-4-[(4-ethoxyphenyl)diazenyl]pyrazol-1-yl]ethanone is sourced from PubChem (CID 1494811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).