5-[(2-but-3-enoxyethylamino)methyl]-1-methylpyrazole-4-carboxylic acid

C12H19N3O3 — CID 106401968

IUPAC5-[(2-but-3-enoxyethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESC=CCCOCCNCc1c(C(=O)O)cnn1C
InChIInChI=1S/C12H19N3O3/c1-3-4-6-18-7-5-13-9-11-10(12(16)17)8-14-15(11)2/h3,8,13H,1,4-7,9H2,2H3,(H,16,17)
InChIKeyXPVBMBIPBPJDDO-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.80
Rot. Bonds9

About 5-[(2-but-3-enoxyethylamino)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(2-but-3-enoxyethylamino)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 106401968) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-[(2-but-3-enoxyethylamino)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-but-3-enoxyethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID106401968
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name5-[(2-but-3-enoxyethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESC=CCCOCCNCc1c(C(=O)O)cnn1C
InChIInChI=1S/C12H19N3O3/c1-3-4-6-18-7-5-13-9-11-10(12(16)17)8-14-15(11)2/h3,8,13H,1,4-7,9H2,2H3,(H,16,17)
InChIKeyXPVBMBIPBPJDDO-UHFFFAOYSA-N
XLogP0.80
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 16777620
3-({[(tert-butoxy)carbonyl]amino}methyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 131532105
5-((((tert-butoxy)carbonyl)amino)methyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 165727285
1-(2-methoxyethyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid
CID 67020881
4,5,6,7-Tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 77231306
3-(Difluoromethyl)-1-(2-methoxyethyl)pyrazole-4-carboxylic acid
CID 146381266
3-Methyl-1-[3-(methylamino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 64448420
5-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-carboxylic acid
CID 64450084
3-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-carboxylic acid
CID 64450934
5-Methyl-1-[2-(trifluoromethoxy)ethyl]pyrazole-4-carboxylic acid
CID 65803061
3-Methyl-1-[2-(trifluoromethoxy)ethyl]pyrazole-4-carboxylic acid
CID 65806296
Ethyl 1-methyl-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]pyrazole-4-carboxylate
CID 105644880

Frequently Asked Questions

What is the IUPAC name of 5-[(2-but-3-enoxyethylamino)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2-but-3-enoxyethylamino)methyl]-1-methylpyrazole-4-carboxylic acid (CID 106401968) is 5-[(2-but-3-enoxyethylamino)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-but-3-enoxyethylamino)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-but-3-enoxyethylamino)methyl]-1-methylpyrazole-4-carboxylic acid is C=CCCOCCNCc1c(C(=O)O)cnn1C.
What is the InChIKey of 5-[(2-but-3-enoxyethylamino)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is XPVBMBIPBPJDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-4-6-18-7-5-13-9-11-10(12(16)17)8-14-15(11)2/h3,8,13H,1,4-7,9H2,2H3,(H,16,17).
What are the key properties of 5-[(2-but-3-enoxyethylamino)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(2-but-3-enoxyethylamino)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 0.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-but-3-enoxyethylamino)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 106401968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).