ethyl 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

C12H18N2O2 — CID 104503671

IUPACethyl 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCCOC(=O)C(C)=Cc1c(C)nn(C)c1C
InChIInChI=1S/C12H18N2O2/c1-6-16-12(15)8(2)7-11-9(3)13-14(5)10(11)4/h7H,6H2,1-5H3
InChIKeyQEKHRRYJZMZNHO-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.00
Rot. Bonds3

About ethyl 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

ethyl 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 104503671) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is ethyl 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
PubChem CID104503671
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nameethyl 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCCOC(=O)C(C)=Cc1c(C)nn(C)c1C
InChIInChI=1S/C12H18N2O2/c1-6-16-12(15)8(2)7-11-9(3)13-14(5)10(11)4/h7H,6H2,1-5H3
InChIKeyQEKHRRYJZMZNHO-UHFFFAOYSA-N
XLogP2.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of ethyl 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (CID 104503671) is ethyl 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is CCOC(=O)C(C)=Cc1c(C)nn(C)c1C.
What is the InChIKey of ethyl 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is QEKHRRYJZMZNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-6-16-12(15)8(2)7-11-9(3)13-14(5)10(11)4/h7H,6H2,1-5H3.
What are the key properties of ethyl 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
ethyl 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 222.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 104503671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).