(E)-3-(1,3,5-trimethylpyrazol-4-yl)hex-2-enoic acid

C12H18N2O2 — CID 112721876

IUPAC(E)-3-(1,3,5-trimethylpyrazol-4-yl)hex-2-enoic acid
SMILESCCC/C(=C\C(=O)O)c1c(C)nn(C)c1C
InChIInChI=1S/C12H18N2O2/c1-5-6-10(7-11(15)16)12-8(2)13-14(4)9(12)3/h7H,5-6H2,1-4H3,(H,15,16)/b10-7+
InChIKeyISJOMIMIJSSKNX-JXMROGBWSA-N
MW222.29 g/mol
LogP2.31
Rot. Bonds4

About (E)-3-(1,3,5-trimethylpyrazol-4-yl)hex-2-enoic acid

(E)-3-(1,3,5-trimethylpyrazol-4-yl)hex-2-enoic acid (PubChem CID 112721876) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (E)-3-(1,3,5-trimethylpyrazol-4-yl)hex-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3,5-trimethylpyrazol-4-yl)hex-2-enoic acid
PubChem CID112721876
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(E)-3-(1,3,5-trimethylpyrazol-4-yl)hex-2-enoic acid
SMILESCCC/C(=C\C(=O)O)c1c(C)nn(C)c1C
InChIInChI=1S/C12H18N2O2/c1-5-6-10(7-11(15)16)12-8(2)13-14(4)9(12)3/h7H,5-6H2,1-4H3,(H,15,16)/b10-7+
InChIKeyISJOMIMIJSSKNX-JXMROGBWSA-N
XLogP2.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-3-(1,3,5-trimethylpyrazol-4-yl)hex-2-enoic acid?
The IUPAC name of (E)-3-(1,3,5-trimethylpyrazol-4-yl)hex-2-enoic acid (CID 112721876) is (E)-3-(1,3,5-trimethylpyrazol-4-yl)hex-2-enoic acid.
What is the SMILES notation for (E)-3-(1,3,5-trimethylpyrazol-4-yl)hex-2-enoic acid?
The canonical SMILES for (E)-3-(1,3,5-trimethylpyrazol-4-yl)hex-2-enoic acid is CCC/C(=C\C(=O)O)c1c(C)nn(C)c1C.
What is the InChIKey of (E)-3-(1,3,5-trimethylpyrazol-4-yl)hex-2-enoic acid?
The InChIKey is ISJOMIMIJSSKNX-JXMROGBWSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-5-6-10(7-11(15)16)12-8(2)13-14(4)9(12)3/h7H,5-6H2,1-4H3,(H,15,16)/b10-7+.
What are the key properties of (E)-3-(1,3,5-trimethylpyrazol-4-yl)hex-2-enoic acid?
(E)-3-(1,3,5-trimethylpyrazol-4-yl)hex-2-enoic acid has a molecular weight of 222.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3,5-trimethylpyrazol-4-yl)hex-2-enoic acid is sourced from PubChem (CID 112721876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).