2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid

C11H16N2O2 — CID 103005142

IUPAC2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid
SMILESC=CC(C)(CCc1cnn(C)c1)C(=O)O
InChIInChI=1S/C11H16N2O2/c1-4-11(2,10(14)15)6-5-9-7-12-13(3)8-9/h4,7-8H,1,5-6H2,2-3H3,(H,14,15)
InChIKeyIDOHUVQMEFMEON-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.63
Rot. Bonds5

About 2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid

2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid (PubChem CID 103005142) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid
PubChem CID103005142
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid
SMILESC=CC(C)(CCc1cnn(C)c1)C(=O)O
InChIInChI=1S/C11H16N2O2/c1-4-11(2,10(14)15)6-5-9-7-12-13(3)8-9/h4,7-8H,1,5-6H2,2-3H3,(H,14,15)
InChIKeyIDOHUVQMEFMEON-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-2-[(1-methylpyrazol-4-yl)methyl]but-3-enoate
CID 102638906
2-methyl-5-(1-methylpyrazol-4-yl)pentan-2-ol
CID 164967779
2-(aminomethyl)-4-(1-methylpyrazol-4-yl)-2-phenylbutanoic acid
CID 106489399
2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid
CID 91254257
1-amino-2-methyl-4-(1-methylpyrazol-4-yl)butan-2-ol
CID 103006669
5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one
CID 103007465
2,2-dimethyl-6-(1-methylpyrazol-4-yl)hexan-3-one
CID 64505015
2-methyl-N-(2-methylpropyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-en-1-amine
CID 103014875
2-cyclopentyl-2-methoxycarbonyl-4-(1-methylpyrazol-4-yl)butanoic acid
CID 103023327
2-(4-iodophenyl)-4-(1-methylpyrazol-4-yl)butan-2-ol
CID 114083180
2-[(4-tert-butylbenzoyl)amino]-2-methyl-5-(1-methylpyrazol-4-yl)pentanoic acid
CID 167119422
2-(aminomethyl)-2-methyl-4-(1-methylpyrazol-4-yl)butan-1-ol
CID 106506219

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid?
The IUPAC name of 2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid (CID 103005142) is 2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid.
What is the SMILES notation for 2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid?
The canonical SMILES for 2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid is C=CC(C)(CCc1cnn(C)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid?
The InChIKey is IDOHUVQMEFMEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-4-11(2,10(14)15)6-5-9-7-12-13(3)8-9/h4,7-8H,1,5-6H2,2-3H3,(H,14,15).
What are the key properties of 2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid?
2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid has a molecular weight of 208.26 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid is sourced from PubChem (CID 103005142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).