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

C11H16N2O2 — CID 82693468

IUPAC(E)-4-(3,5-diethylpyrazol-1-yl)but-2-enoic acid
SMILESCCc1cc(CC)n(C/C=C/C(=O)O)n1
InChIInChI=1S/C11H16N2O2/c1-3-9-8-10(4-2)13(12-9)7-5-6-11(14)15/h5-6,8H,3-4,7H2,1-2H3,(H,14,15)/b6-5+
InChIKeyCOOMAWUPUWVBRE-AATRIKPKSA-N
MW208.26 g/mol
LogP1.65
Rot. Bonds5

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

(E)-4-(3,5-diethylpyrazol-1-yl)but-2-enoic acid (PubChem CID 82693468) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is (E)-4-(3,5-diethylpyrazol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3,5-diethylpyrazol-1-yl)but-2-enoic acid
PubChem CID82693468
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name(E)-4-(3,5-diethylpyrazol-1-yl)but-2-enoic acid
SMILESCCc1cc(CC)n(C/C=C/C(=O)O)n1
InChIInChI=1S/C11H16N2O2/c1-3-9-8-10(4-2)13(12-9)7-5-6-11(14)15/h5-6,8H,3-4,7H2,1-2H3,(H,14,15)/b6-5+
InChIKeyCOOMAWUPUWVBRE-AATRIKPKSA-N
XLogP1.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.65
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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Related Compounds

(E)-4-(3,5-diethylpyrazol-1-yl)-3-methylbut-2-enoic acid
CID 82692446
3-(3,5-diethylpyrazol-1-yl)-2-methylpropanoic acid
CID 82693106
5-(3,5-diethylpyrazol-1-yl)pentanoic acid
CID 82693000
(E)-3-[5-(3,5-diethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 82698681
(E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-enoic acid
CID 62341542
4-(3,5-diethylpyrazol-1-yl)-N-methylbutanamide
CID 82699974
2-[4-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]acetic acid
CID 105345519
3,5-diethyl-1-propylpyrazole
CID 82699697
(E)-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 62923037
3-(3,5-diethylpyrazol-1-yl)-N,N-dimethylpropanamide
CID 82700121
3-(3,5-diethylpyrazol-1-yl)-2-phenylpropanoic acid
CID 82692790
1-(3,5-diethylpyrazol-1-yl)propan-2-ol
CID 82694148

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,5-diethylpyrazol-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(3,5-diethylpyrazol-1-yl)but-2-enoic acid (CID 82693468) is (E)-4-(3,5-diethylpyrazol-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3,5-diethylpyrazol-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(3,5-diethylpyrazol-1-yl)but-2-enoic acid is CCc1cc(CC)n(C/C=C/C(=O)O)n1.
What is the InChIKey of (E)-4-(3,5-diethylpyrazol-1-yl)but-2-enoic acid?
The InChIKey is COOMAWUPUWVBRE-AATRIKPKSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-3-9-8-10(4-2)13(12-9)7-5-6-11(14)15/h5-6,8H,3-4,7H2,1-2H3,(H,14,15)/b6-5+.
What are the key properties of (E)-4-(3,5-diethylpyrazol-1-yl)but-2-enoic acid?
(E)-4-(3,5-diethylpyrazol-1-yl)but-2-enoic acid has a molecular weight of 208.26 g/mol, XLogP of 1.65, 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)but-2-enoic acid is sourced from PubChem (CID 82693468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).