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

C12H18N2O2 — CID 80546646

IUPACethyl (E)-4-(3,4,5-trimethylpyrazol-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1nc(C)c(C)c1C
InChIInChI=1S/C12H18N2O2/c1-5-16-12(15)7-6-8-14-11(4)9(2)10(3)13-14/h6-7H,5,8H2,1-4H3/b7-6+
InChIKeyOUACACCBSZVOJH-VOTSOKGWSA-N
MW222.29 g/mol
LogP1.93
Rot. Bonds4

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

ethyl (E)-4-(3,4,5-trimethylpyrazol-1-yl)but-2-enoate (PubChem CID 80546646) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is ethyl (E)-4-(3,4,5-trimethylpyrazol-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(3,4,5-trimethylpyrazol-1-yl)but-2-enoate
PubChem CID80546646
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nameethyl (E)-4-(3,4,5-trimethylpyrazol-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1nc(C)c(C)c1C
InChIInChI=1S/C12H18N2O2/c1-5-16-12(15)7-6-8-14-11(4)9(2)10(3)13-14/h6-7H,5,8H2,1-4H3/b7-6+
InChIKeyOUACACCBSZVOJH-VOTSOKGWSA-N
XLogP1.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.93
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-(4-ethyl-3,5-dimethylpyrazol-1-yl)but-2-enoate
CID 80546692
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 2-(ethylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoate
CID 63040695
CID 88935582
CID 88935582
ethyl (E)-4-propylsulfanylbut-2-enoate
CID 80545640
ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate
CID 80549043
ethyl 1-methyl-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]pyrazole-4-carboxylate
CID 116630254
ethyl 4-chlorobut-2-enoate
CID 71354151
methyl 3-[(E)-6-ethoxy-2-methyl-6-oxohex-4-en-2-yl]-1-methylpyrazole-5-carboxylate
CID 132538834

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(3,4,5-trimethylpyrazol-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(3,4,5-trimethylpyrazol-1-yl)but-2-enoate (CID 80546646) is ethyl (E)-4-(3,4,5-trimethylpyrazol-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(3,4,5-trimethylpyrazol-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(3,4,5-trimethylpyrazol-1-yl)but-2-enoate is CCOC(=O)/C=C/Cn1nc(C)c(C)c1C.
What is the InChIKey of ethyl (E)-4-(3,4,5-trimethylpyrazol-1-yl)but-2-enoate?
The InChIKey is OUACACCBSZVOJH-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-5-16-12(15)7-6-8-14-11(4)9(2)10(3)13-14/h6-7H,5,8H2,1-4H3/b7-6+.
What are the key properties of ethyl (E)-4-(3,4,5-trimethylpyrazol-1-yl)but-2-enoate?
ethyl (E)-4-(3,4,5-trimethylpyrazol-1-yl)but-2-enoate has a molecular weight of 222.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(3,4,5-trimethylpyrazol-1-yl)but-2-enoate is sourced from PubChem (CID 80546646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).