ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;2-methylpropanedial;pyridazin-4-ylhydrazine

C19H23N7O4 — CID 159341662

IUPACethyl 1-pyridin-3-ylpyrazole-4-carboxylate;2-methylpropanedial;pyridazin-4-ylhydrazine
SMILESCC(C=O)C=O.CCOC(=O)c1cnn(-c2cccnc2)c1.NNc1ccnnc1
InChIInChI=1S/C11H11N3O2.C4H6N4.C4H6O2/c1-2-16-11(15)9-6-13-14(8-9)10-4-3-5-12-7-10;5-8-4-1-2-6-7-3-4;1-4(2-5)3-6/h3-8H,2H2,1H3;1-3H,5H2,(H,6,8);2-4H,1H3
InChIKeyLGFHPWRGALVXSV-UHFFFAOYSA-N
MW413.44 g/mol
LogP1.23
Rot. Bonds6

About ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;2-methylpropanedial;pyridazin-4-ylhydrazine

ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;2-methylpropanedial;pyridazin-4-ylhydrazine (PubChem CID 159341662) has the molecular formula C19H23N7O4 and a molecular weight of 413.44 g/mol. Its IUPAC name is ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;2-methylpropanedial;pyridazin-4-ylhydrazine.

Molecular Properties

Compound Nameethyl 1-pyridin-3-ylpyrazole-4-carboxylate;2-methylpropanedial;pyridazin-4-ylhydrazine
PubChem CID159341662
Molecular FormulaC19H23N7O4
Molecular Weight413.44 g/mol
Exact Mass413.18
IUPAC Nameethyl 1-pyridin-3-ylpyrazole-4-carboxylate;2-methylpropanedial;pyridazin-4-ylhydrazine
SMILESCC(C=O)C=O.CCOC(=O)c1cnn(-c2cccnc2)c1.NNc1ccnnc1
InChIInChI=1S/C11H11N3O2.C4H6N4.C4H6O2/c1-2-16-11(15)9-6-13-14(8-9)10-4-3-5-12-7-10;5-8-4-1-2-6-7-3-4;1-4(2-5)3-6/h3-8H,2H2,1H3;1-3H,5H2,(H,6,8);2-4H,1H3
InChIKeyLGFHPWRGALVXSV-UHFFFAOYSA-N
XLogP1.23
TPSA154.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate
CID 156826286
Ethyl 1-[5-amino-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylate
CID 106748223
Ethyl 1-(pyridin-3-yl)-1H-pyrazole-4-carboxylate
CID 11160257
ethyl 1-(pyridin-4-yl)-1H-pyrazole-4-carboxylate
CID 56956203
ethyl 3-amino-1-(pyridin-3-yl)-1H-pyrazole-4-carboxylate
CID 86705844
(4-Ethylmorpholin-3-yl) 1-pyridin-3-ylpyrazole-4-carboxylate
CID 155759017
Ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate
CID 156826227
Ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridazin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine
CID 158485502
Ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine
CID 159094650
Ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 160719929
3-bromopyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-3-ylpyrazole-4-carboxylate
CID 160828524
Ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 5-amino-1-pyridin-3-ylpyrazole-4-carboxylate
CID 161086802

Frequently Asked Questions

What is the IUPAC name of ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;2-methylpropanedial;pyridazin-4-ylhydrazine?
The IUPAC name of ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;2-methylpropanedial;pyridazin-4-ylhydrazine (CID 159341662) is ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;2-methylpropanedial;pyridazin-4-ylhydrazine.
What is the SMILES notation for ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;2-methylpropanedial;pyridazin-4-ylhydrazine?
The canonical SMILES for ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;2-methylpropanedial;pyridazin-4-ylhydrazine is CC(C=O)C=O.CCOC(=O)c1cnn(-c2cccnc2)c1.NNc1ccnnc1.
What is the InChIKey of ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;2-methylpropanedial;pyridazin-4-ylhydrazine?
The InChIKey is LGFHPWRGALVXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2.C4H6N4.C4H6O2/c1-2-16-11(15)9-6-13-14(8-9)10-4-3-5-12-7-10;5-8-4-1-2-6-7-3-4;1-4(2-5)3-6/h3-8H,2H2,1H3;1-3H,5H2,(H,6,8);2-4H,1H3.
What are the key properties of ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;2-methylpropanedial;pyridazin-4-ylhydrazine?
ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;2-methylpropanedial;pyridazin-4-ylhydrazine has a molecular weight of 413.44 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;2-methylpropanedial;pyridazin-4-ylhydrazine is sourced from PubChem (CID 159341662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).