ethyl 4-but-3-en-2-yl-1H-pyrazole-5-carboxylate

C10H14N2O2 — CID 154944069

IUPACethyl 4-but-3-en-2-yl-1H-pyrazole-5-carboxylate
SMILESC=CC(C)c1cn[nH]c1C(=O)OCC
InChIInChI=1S/C10H14N2O2/c1-4-7(3)8-6-11-12-9(8)10(13)14-5-2/h4,6-7H,1,5H2,2-3H3,(H,11,12)
InChIKeyRNADKYDEZBOESB-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.88
Rot. Bonds4

About ethyl 4-but-3-en-2-yl-1H-pyrazole-5-carboxylate

ethyl 4-but-3-en-2-yl-1H-pyrazole-5-carboxylate (PubChem CID 154944069) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is ethyl 4-but-3-en-2-yl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-but-3-en-2-yl-1H-pyrazole-5-carboxylate
PubChem CID154944069
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Nameethyl 4-but-3-en-2-yl-1H-pyrazole-5-carboxylate
SMILESC=CC(C)c1cn[nH]c1C(=O)OCC
InChIInChI=1S/C10H14N2O2/c1-4-7(3)8-6-11-12-9(8)10(13)14-5-2/h4,6-7H,1,5H2,2-3H3,(H,11,12)
InChIKeyRNADKYDEZBOESB-UHFFFAOYSA-N
XLogP1.88
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.88
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

ethane;ethyl 4-methyl-1H-pyrazole-5-carboxylate
CID 144671830
ethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate
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methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-1H-pyrazole-5-carboxylate
CID 171866089
ethyl 6-oxo-4-propan-2-yl-1H-pyridazine-5-carboxylate
CID 54528927
ethyl 4-[(1-hydroxypropan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate
CID 115907925
4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid
CID 19599802
ethyl 4-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 44515223
3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid
CID 83885715
ethyl 5-(1-methoxyethyl)-1H-pyrazole-4-carboxylate
CID 86692037
ethyl 4-iodo-1H-pyrazole-5-carboxylate;ethyl 1H-pyrazole-5-carboxylate
CID 158711948
ethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate
CID 135528316
ethyl 5-methyl-1-oxo-2,6-dihydropyrrolo[3,4-d]pyridazine-7-carboxylate
CID 143506968

Frequently Asked Questions

What is the IUPAC name of ethyl 4-but-3-en-2-yl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-but-3-en-2-yl-1H-pyrazole-5-carboxylate (CID 154944069) is ethyl 4-but-3-en-2-yl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-but-3-en-2-yl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-but-3-en-2-yl-1H-pyrazole-5-carboxylate is C=CC(C)c1cn[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 4-but-3-en-2-yl-1H-pyrazole-5-carboxylate?
The InChIKey is RNADKYDEZBOESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-4-7(3)8-6-11-12-9(8)10(13)14-5-2/h4,6-7H,1,5H2,2-3H3,(H,11,12).
What are the key properties of ethyl 4-but-3-en-2-yl-1H-pyrazole-5-carboxylate?
ethyl 4-but-3-en-2-yl-1H-pyrazole-5-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-but-3-en-2-yl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 154944069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).