ethyl 1-hept-6-enylpyrazole-4-carboxylate

C13H20N2O2 — CID 107007566

IUPACethyl 1-hept-6-enylpyrazole-4-carboxylate
SMILESC=CCCCCCn1cc(C(=O)OCC)cn1
InChIInChI=1S/C13H20N2O2/c1-3-5-6-7-8-9-15-11-12(10-14-15)13(16)17-4-2/h3,10-11H,1,4-9H2,2H3
InChIKeyLVWJJVDJCUTPCB-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.81
Rot. Bonds8

About ethyl 1-hept-6-enylpyrazole-4-carboxylate

ethyl 1-hept-6-enylpyrazole-4-carboxylate (PubChem CID 107007566) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 1-hept-6-enylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-hept-6-enylpyrazole-4-carboxylate
PubChem CID107007566
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nameethyl 1-hept-6-enylpyrazole-4-carboxylate
SMILESC=CCCCCCn1cc(C(=O)OCC)cn1
InChIInChI=1S/C13H20N2O2/c1-3-5-6-7-8-9-15-11-12(10-14-15)13(16)17-4-2/h3,10-11H,1,4-9H2,2H3
InChIKeyLVWJJVDJCUTPCB-UHFFFAOYSA-N
XLogP2.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-hept-6-enylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-hept-6-enylpyrazole-4-carboxylate (CID 107007566) is ethyl 1-hept-6-enylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-hept-6-enylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-hept-6-enylpyrazole-4-carboxylate is C=CCCCCCn1cc(C(=O)OCC)cn1.
What is the InChIKey of ethyl 1-hept-6-enylpyrazole-4-carboxylate?
The InChIKey is LVWJJVDJCUTPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-5-6-7-8-9-15-11-12(10-14-15)13(16)17-4-2/h3,10-11H,1,4-9H2,2H3.
What are the key properties of ethyl 1-hept-6-enylpyrazole-4-carboxylate?
ethyl 1-hept-6-enylpyrazole-4-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hept-6-enylpyrazole-4-carboxylate is sourced from PubChem (CID 107007566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).