ethyl 5-(1,3,5-trimethylpyrazol-4-yl)hexa-2,4-dienoate

C14H20N2O2 — CID 114193780

IUPACethyl 5-(1,3,5-trimethylpyrazol-4-yl)hexa-2,4-dienoate
SMILESCCOC(=O)C=CC=C(C)c1c(C)nn(C)c1C
InChIInChI=1S/C14H20N2O2/c1-6-18-13(17)9-7-8-10(2)14-11(3)15-16(5)12(14)4/h7-9H,6H2,1-5H3
InChIKeyFKMXTVTVDDCNNT-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.56
Rot. Bonds4

About ethyl 5-(1,3,5-trimethylpyrazol-4-yl)hexa-2,4-dienoate

ethyl 5-(1,3,5-trimethylpyrazol-4-yl)hexa-2,4-dienoate (PubChem CID 114193780) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl 5-(1,3,5-trimethylpyrazol-4-yl)hexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-(1,3,5-trimethylpyrazol-4-yl)hexa-2,4-dienoate
PubChem CID114193780
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl 5-(1,3,5-trimethylpyrazol-4-yl)hexa-2,4-dienoate
SMILESCCOC(=O)C=CC=C(C)c1c(C)nn(C)c1C
InChIInChI=1S/C14H20N2O2/c1-6-18-13(17)9-7-8-10(2)14-11(3)15-16(5)12(14)4/h7-9H,6H2,1-5H3
InChIKeyFKMXTVTVDDCNNT-UHFFFAOYSA-N
XLogP2.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(Z)-4-(1,3,5-trimethylpyrazol-4-yl)pent-3-en-2-one
CID 103970874
(E)-4-(1,3,5-trimethylpyrazol-4-yl)pent-3-enoic acid
CID 112721875
ethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate
CID 56600714
ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate
CID 15397000
ethyl 2-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate
CID 55003284
ethyl 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 104503671
ethyl 2-[propan-2-yl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate
CID 61021700
ethyl (3S)-3-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoate
CID 124872087
(Z)-4-(1,3,5-trimethylpyrazol-4-yl)pent-3-en-2-ol
CID 103971270
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
1-(5-ethyl-1,3-dimethylpyrazol-4-yl)ethanone
CID 143368389
N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide
CID 63395629

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3,5-trimethylpyrazol-4-yl)hexa-2,4-dienoate?
The IUPAC name of ethyl 5-(1,3,5-trimethylpyrazol-4-yl)hexa-2,4-dienoate (CID 114193780) is ethyl 5-(1,3,5-trimethylpyrazol-4-yl)hexa-2,4-dienoate.
What is the SMILES notation for ethyl 5-(1,3,5-trimethylpyrazol-4-yl)hexa-2,4-dienoate?
The canonical SMILES for ethyl 5-(1,3,5-trimethylpyrazol-4-yl)hexa-2,4-dienoate is CCOC(=O)C=CC=C(C)c1c(C)nn(C)c1C.
What is the InChIKey of ethyl 5-(1,3,5-trimethylpyrazol-4-yl)hexa-2,4-dienoate?
The InChIKey is FKMXTVTVDDCNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-6-18-13(17)9-7-8-10(2)14-11(3)15-16(5)12(14)4/h7-9H,6H2,1-5H3.
What are the key properties of ethyl 5-(1,3,5-trimethylpyrazol-4-yl)hexa-2,4-dienoate?
ethyl 5-(1,3,5-trimethylpyrazol-4-yl)hexa-2,4-dienoate has a molecular weight of 248.33 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3,5-trimethylpyrazol-4-yl)hexa-2,4-dienoate is sourced from PubChem (CID 114193780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).