(E)-4-(3,5-diethylpyrazol-1-yl)-3-methylbut-2-enoic acid

C12H18N2O2 — CID 82692446

IUPAC(E)-4-(3,5-diethylpyrazol-1-yl)-3-methylbut-2-enoic acid
SMILESCCc1cc(CC)n(C/C(C)=C/C(=O)O)n1
InChIInChI=1S/C12H18N2O2/c1-4-10-7-11(5-2)14(13-10)8-9(3)6-12(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16)/b9-6+
InChIKeyWJMJFYCEFWECAN-RMKNXTFCSA-N
MW222.29 g/mol
LogP2.04
Rot. Bonds5

About (E)-4-(3,5-diethylpyrazol-1-yl)-3-methylbut-2-enoic acid

(E)-4-(3,5-diethylpyrazol-1-yl)-3-methylbut-2-enoic acid (PubChem CID 82692446) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (E)-4-(3,5-diethylpyrazol-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3,5-diethylpyrazol-1-yl)-3-methylbut-2-enoic acid
PubChem CID82692446
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(E)-4-(3,5-diethylpyrazol-1-yl)-3-methylbut-2-enoic acid
SMILESCCc1cc(CC)n(C/C(C)=C/C(=O)O)n1
InChIInChI=1S/C12H18N2O2/c1-4-10-7-11(5-2)14(13-10)8-9(3)6-12(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16)/b9-6+
InChIKeyWJMJFYCEFWECAN-RMKNXTFCSA-N
XLogP2.04
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(3,5-diethylpyrazol-1-yl)-3-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,5-diethylpyrazol-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(3,5-diethylpyrazol-1-yl)-3-methylbut-2-enoic acid (CID 82692446) is (E)-4-(3,5-diethylpyrazol-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(3,5-diethylpyrazol-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(3,5-diethylpyrazol-1-yl)-3-methylbut-2-enoic acid is CCc1cc(CC)n(C/C(C)=C/C(=O)O)n1.
What is the InChIKey of (E)-4-(3,5-diethylpyrazol-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is WJMJFYCEFWECAN-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-10-7-11(5-2)14(13-10)8-9(3)6-12(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16)/b9-6+.
What are the key properties of (E)-4-(3,5-diethylpyrazol-1-yl)-3-methylbut-2-enoic acid?
(E)-4-(3,5-diethylpyrazol-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 222.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,5-diethylpyrazol-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 82692446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).