ethyl 5-amino-1-[(2E,4E)-hexa-2,4-dienoyl]-3-methylpyrazole-4-carboxylate

C13H17N3O3 — CID 110461234

IUPACethyl 5-amino-1-[(2E,4E)-hexa-2,4-dienoyl]-3-methylpyrazole-4-carboxylate
SMILESC/C=C/C=C/C(=O)n1nc(C)c(C(=O)OCC)c1N
InChIInChI=1S/C13H17N3O3/c1-4-6-7-8-10(17)16-12(14)11(9(3)15-16)13(18)19-5-2/h4,6-8H,5,14H2,1-3H3/b6-4+,8-7+
InChIKeySVIZUQLXJJZMQJ-GFGVWQOPSA-N
MW263.30 g/mol
LogP1.72
Rot. Bonds4

About ethyl 5-amino-1-[(2E,4E)-hexa-2,4-dienoyl]-3-methylpyrazole-4-carboxylate

ethyl 5-amino-1-[(2E,4E)-hexa-2,4-dienoyl]-3-methylpyrazole-4-carboxylate (PubChem CID 110461234) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is ethyl 5-amino-1-[(2E,4E)-hexa-2,4-dienoyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[(2E,4E)-hexa-2,4-dienoyl]-3-methylpyrazole-4-carboxylate
PubChem CID110461234
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Nameethyl 5-amino-1-[(2E,4E)-hexa-2,4-dienoyl]-3-methylpyrazole-4-carboxylate
SMILESC/C=C/C=C/C(=O)n1nc(C)c(C(=O)OCC)c1N
InChIInChI=1S/C13H17N3O3/c1-4-6-7-8-10(17)16-12(14)11(9(3)15-16)13(18)19-5-2/h4,6-8H,5,14H2,1-3H3/b6-4+,8-7+
InChIKeySVIZUQLXJJZMQJ-GFGVWQOPSA-N
XLogP1.72
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
CID 143211364
ethyl 5-amino-3-methyl-1-(1,3-thiazole-2-carbonyl)pyrazole-4-carboxylate
CID 110468023
ethyl 1-amino-3,5-dimethylpyrazole-4-carboxylate
CID 70386750
ethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7779008
ethyl 5-amino-1-(4-methoxyphenyl)-3-methylpyrazole-4-carboxylate
CID 135372866
ethyl 5-amino-3-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate
CID 23039896
ethyl 1-carbamimidoyl-3,5-dimethylpyrazole-4-carboxylate;hydrochloride
CID 19382721
ethyl 5-amino-3-methyl-1-(2-morpholin-4-ylethyl)pyrazole-4-carboxylate
CID 135372990
ethyl (4E)-4-ethylidene-2,5,5-trimethyl-6H-pyrrolo[2,1-e]pyrazole-3-carboxylate
CID 51039584
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
ethyl acetate;hexa-2,4-dienoic acid
CID 173416974
ethyl 5-(2-aminopropanoylamino)-1,3-dimethylpyrazole-4-carboxylate
CID 110478908

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[(2E,4E)-hexa-2,4-dienoyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[(2E,4E)-hexa-2,4-dienoyl]-3-methylpyrazole-4-carboxylate (CID 110461234) is ethyl 5-amino-1-[(2E,4E)-hexa-2,4-dienoyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[(2E,4E)-hexa-2,4-dienoyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[(2E,4E)-hexa-2,4-dienoyl]-3-methylpyrazole-4-carboxylate is C/C=C/C=C/C(=O)n1nc(C)c(C(=O)OCC)c1N.
What is the InChIKey of ethyl 5-amino-1-[(2E,4E)-hexa-2,4-dienoyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is SVIZUQLXJJZMQJ-GFGVWQOPSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-4-6-7-8-10(17)16-12(14)11(9(3)15-16)13(18)19-5-2/h4,6-8H,5,14H2,1-3H3/b6-4+,8-7+.
What are the key properties of ethyl 5-amino-1-[(2E,4E)-hexa-2,4-dienoyl]-3-methylpyrazole-4-carboxylate?
ethyl 5-amino-1-[(2E,4E)-hexa-2,4-dienoyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 263.30 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[(2E,4E)-hexa-2,4-dienoyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 110461234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).