3-methyl-4-pyrazol-1-ylbut-2-enoic acid

C8H10N2O2 — CID 77005716

IUPAC3-methyl-4-pyrazol-1-ylbut-2-enoic acid
SMILESCC(=CC(=O)O)Cn1cccn1
InChIInChI=1S/C8H10N2O2/c1-7(5-8(11)12)6-10-4-2-3-9-10/h2-5H,6H2,1H3,(H,11,12)
InChIKeyUUNZVMDCUQLELX-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.91
Rot. Bonds3

About 3-methyl-4-pyrazol-1-ylbut-2-enoic acid

3-methyl-4-pyrazol-1-ylbut-2-enoic acid (PubChem CID 77005716) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-methyl-4-pyrazol-1-ylbut-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-pyrazol-1-ylbut-2-enoic acid
PubChem CID77005716
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name3-methyl-4-pyrazol-1-ylbut-2-enoic acid
SMILESCC(=CC(=O)O)Cn1cccn1
InChIInChI=1S/C8H10N2O2/c1-7(5-8(11)12)6-10-4-2-3-9-10/h2-5H,6H2,1H3,(H,11,12)
InChIKeyUUNZVMDCUQLELX-UHFFFAOYSA-N
XLogP0.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.91
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

ethane;1-pyrazol-1-ylpropan-2-one
CID 143096298
4-(3-carbamoylpyrazol-1-yl)-3-methylbut-2-enoic acid
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3-methyl-1-pyrazol-1-ylbutan-2-one
CID 59531413
(E)-4-pyrazol-1-ylbut-2-enoic acid
CID 60703809
2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid
CID 107421591
pyrazol-1-ylmethylcarbamic acid;hydrochloride
CID 70297363
amino 2-pyrazol-1-ylacetate
CID 175809673
1-[(2E)-2-ethenyl-4-fluoro-5-methylhexa-2,4-dienyl]pyrazole
CID 171090123
(E)-4-(3,5-diethylpyrazol-1-yl)-3-methylbut-2-enoic acid
CID 82692446
2-ethyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid
CID 79806989
N-ethoxy-2-pyrazol-1-ylacetamide
CID 60700858
1-(3-hydroxyazetidin-1-yl)-2-pyrazol-1-ylethanone
CID 63106745

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-pyrazol-1-ylbut-2-enoic acid?
The IUPAC name of 3-methyl-4-pyrazol-1-ylbut-2-enoic acid (CID 77005716) is 3-methyl-4-pyrazol-1-ylbut-2-enoic acid.
What is the SMILES notation for 3-methyl-4-pyrazol-1-ylbut-2-enoic acid?
The canonical SMILES for 3-methyl-4-pyrazol-1-ylbut-2-enoic acid is CC(=CC(=O)O)Cn1cccn1.
What is the InChIKey of 3-methyl-4-pyrazol-1-ylbut-2-enoic acid?
The InChIKey is UUNZVMDCUQLELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-7(5-8(11)12)6-10-4-2-3-9-10/h2-5H,6H2,1H3,(H,11,12).
What are the key properties of 3-methyl-4-pyrazol-1-ylbut-2-enoic acid?
3-methyl-4-pyrazol-1-ylbut-2-enoic acid has a molecular weight of 166.18 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-pyrazol-1-ylbut-2-enoic acid is sourced from PubChem (CID 77005716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).