1-(2-prop-2-enoyloxyethyl)pyrazole-3-carboxylic acid

C9H10N2O4 — CID 144989151

IUPAC1-(2-prop-2-enoyloxyethyl)pyrazole-3-carboxylic acid
SMILESC=CC(=O)OCCn1ccc(C(=O)O)n1
InChIInChI=1S/C9H10N2O4/c1-2-8(12)15-6-5-11-4-3-7(10-11)9(13)14/h2-4H,1,5-6H2,(H,13,14)
InChIKeyQKBBNGKNYRXXBU-UHFFFAOYSA-N
MW210.19 g/mol
LogP0.31
Rot. Bonds5

About 1-(2-prop-2-enoyloxyethyl)pyrazole-3-carboxylic acid

1-(2-prop-2-enoyloxyethyl)pyrazole-3-carboxylic acid (PubChem CID 144989151) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 1-(2-prop-2-enoyloxyethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-prop-2-enoyloxyethyl)pyrazole-3-carboxylic acid
PubChem CID144989151
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name1-(2-prop-2-enoyloxyethyl)pyrazole-3-carboxylic acid
SMILESC=CC(=O)OCCn1ccc(C(=O)O)n1
InChIInChI=1S/C9H10N2O4/c1-2-8(12)15-6-5-11-4-3-7(10-11)9(13)14/h2-4H,1,5-6H2,(H,13,14)
InChIKeyQKBBNGKNYRXXBU-UHFFFAOYSA-N
XLogP0.31
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-3-carboxylic acid
CID 112590103
1-(2-propoxyethyl)pyrazole-3-carboxylic acid
CID 106453892
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470622
2-(2-prop-2-enoyloxyethoxy)benzoic acid
CID 18974630
1-(2,3-dihydroxypropyl)pyrazole-3-carboxylic acid
CID 82851071
5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid
CID 59683870
1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid
CID 64779731
1-(cyclobutylmethyl)pyrazole-3-carboxylic acid
CID 65459676
1-[(4-propoxyphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618654
1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-3-carboxylic acid
CID 19624153
2-[diphenyl(2-prop-2-enoyloxyethyl)silyl]ethyl prop-2-enoate
CID 155652880

Frequently Asked Questions

What is the IUPAC name of 1-(2-prop-2-enoyloxyethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-prop-2-enoyloxyethyl)pyrazole-3-carboxylic acid (CID 144989151) is 1-(2-prop-2-enoyloxyethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-prop-2-enoyloxyethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-prop-2-enoyloxyethyl)pyrazole-3-carboxylic acid is C=CC(=O)OCCn1ccc(C(=O)O)n1.
What is the InChIKey of 1-(2-prop-2-enoyloxyethyl)pyrazole-3-carboxylic acid?
The InChIKey is QKBBNGKNYRXXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-2-8(12)15-6-5-11-4-3-7(10-11)9(13)14/h2-4H,1,5-6H2,(H,13,14).
What are the key properties of 1-(2-prop-2-enoyloxyethyl)pyrazole-3-carboxylic acid?
1-(2-prop-2-enoyloxyethyl)pyrazole-3-carboxylic acid has a molecular weight of 210.19 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-2-enoyloxyethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 144989151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).