(E)-3-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxybut-2-enoic acid

C11H16N2O3 — CID 116799911

IUPAC(E)-3-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxybut-2-enoic acid
SMILESC/C(=C\C(=O)O)COc1cnn(C(C)C)c1
InChIInChI=1S/C11H16N2O3/c1-8(2)13-6-10(5-12-13)16-7-9(3)4-11(14)15/h4-6,8H,7H2,1-3H3,(H,14,15)/b9-4+
InChIKeyAVLMEEZLBDOSFY-RUDMXATFSA-N
MW224.26 g/mol
LogP1.87
Rot. Bonds5

About (E)-3-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxybut-2-enoic acid

(E)-3-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxybut-2-enoic acid (PubChem CID 116799911) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (E)-3-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxybut-2-enoic acid
PubChem CID116799911
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(E)-3-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxybut-2-enoic acid
SMILESC/C(=C\C(=O)O)COc1cnn(C(C)C)c1
InChIInChI=1S/C11H16N2O3/c1-8(2)13-6-10(5-12-13)16-7-9(3)4-11(14)15/h4-6,8H,7H2,1-3H3,(H,14,15)/b9-4+
InChIKeyAVLMEEZLBDOSFY-RUDMXATFSA-N
XLogP1.87
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-propan-2-yl-2-(1-propan-2-ylpyrazol-4-yl)oxyacetamide
CID 116805305
2-chloro-3-(1-propan-2-ylpyrazol-4-yl)oxypropanoic acid
CID 116804052
N-(4-methylphenyl)-2-(1-propan-2-ylpyrazol-4-yl)oxyacetamide
CID 116805454
5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid
CID 116799953
(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid
CID 63775060
4-(3-phenoxypropoxy)-1-propan-2-ylpyrazole
CID 116805200
4-phenylmethoxy-1-propan-2-ylpyrazole
CID 91900757
N,N-dimethyl-2-(1-propan-2-ylpyrazol-4-yl)oxyethanamine
CID 116805301
3-(1-propan-2-ylpyrazol-4-yl)oxypropan-1-amine
CID 116800727
4-[3-(2-methoxyethoxy)propoxy]-1-propan-2-ylpyrazole
CID 103414014
2-(1-propan-2-ylpyrazol-4-yl)oxypyrimidine-5-carbaldehyde
CID 116801891
2-(1-propan-2-ylpyrazol-4-yl)oxyhexanoic acid
CID 116799916

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxybut-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxybut-2-enoic acid (CID 116799911) is (E)-3-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxybut-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxybut-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxybut-2-enoic acid is C/C(=C\C(=O)O)COc1cnn(C(C)C)c1.
What is the InChIKey of (E)-3-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxybut-2-enoic acid?
The InChIKey is AVLMEEZLBDOSFY-RUDMXATFSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8(2)13-6-10(5-12-13)16-7-9(3)4-11(14)15/h4-6,8H,7H2,1-3H3,(H,14,15)/b9-4+.
What are the key properties of (E)-3-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxybut-2-enoic acid?
(E)-3-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxybut-2-enoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxybut-2-enoic acid is sourced from PubChem (CID 116799911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).