ethyl (E)-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)but-2-enoate

C13H20N2O2 — CID 80546692

IUPACethyl (E)-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1nc(C)c(CC)c1C
InChIInChI=1S/C13H20N2O2/c1-5-12-10(3)14-15(11(12)4)9-7-8-13(16)17-6-2/h7-8H,5-6,9H2,1-4H3/b8-7+
InChIKeyQEBMBFIPMKZTOV-BQYQJAHWSA-N
MW236.31 g/mol
LogP2.18
Rot. Bonds5

About ethyl (E)-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)but-2-enoate

ethyl (E)-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)but-2-enoate (PubChem CID 80546692) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl (E)-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)but-2-enoate
PubChem CID80546692
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nameethyl (E)-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1nc(C)c(CC)c1C
InChIInChI=1S/C13H20N2O2/c1-5-12-10(3)14-15(11(12)4)9-7-8-13(16)17-6-2/h7-8H,5-6,9H2,1-4H3/b8-7+
InChIKeyQEBMBFIPMKZTOV-BQYQJAHWSA-N
XLogP2.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(3,4,5-trimethylpyrazol-1-yl)but-2-enoate
CID 80546646
ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetate
CID 50888392
ethyl 5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116630256
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate
CID 80546228
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
ethyl 4-ethyl-1,3-dimethylpyrazole-5-carboxylate
CID 151322614
5-(4-ethyl-3,5-dimethylpyrazol-1-yl)pentan-1-ol
CID 62229176
ethyl 2-(3,5-dimethyl-1-propylpyrazol-4-yl)acetate
CID 61381131

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)but-2-enoate (CID 80546692) is ethyl (E)-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)but-2-enoate is CCOC(=O)/C=C/Cn1nc(C)c(CC)c1C.
What is the InChIKey of ethyl (E)-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)but-2-enoate?
The InChIKey is QEBMBFIPMKZTOV-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-5-12-10(3)14-15(11(12)4)9-7-8-13(16)17-6-2/h7-8H,5-6,9H2,1-4H3/b8-7+.
What are the key properties of ethyl (E)-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)but-2-enoate?
ethyl (E)-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)but-2-enoate has a molecular weight of 236.31 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)but-2-enoate is sourced from PubChem (CID 80546692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).