ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate

C11H16N2O2 — CID 114472889

IUPACethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate
SMILESC=C(C)CCn1cc(C(=O)OCC)cn1
InChIInChI=1S/C11H16N2O2/c1-4-15-11(14)10-7-12-13(8-10)6-5-9(2)3/h7-8H,2,4-6H2,1,3H3
InChIKeyOFHKDCRMEYXQQA-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.03
Rot. Bonds5

About ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate

ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate (PubChem CID 114472889) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate
PubChem CID114472889
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Nameethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate
SMILESC=C(C)CCn1cc(C(=O)OCC)cn1
InChIInChI=1S/C11H16N2O2/c1-4-15-11(14)10-7-12-13(8-10)6-5-9(2)3/h7-8H,2,4-6H2,1,3H3
InChIKeyOFHKDCRMEYXQQA-UHFFFAOYSA-N
XLogP2.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 71756324
ethyl 1-hept-6-enylpyrazole-4-carboxylate
CID 107007566
ethyl 1-[3-(dimethylamino)propyl]pyrazole-4-carboxylate
CID 114525727
ethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate
CID 103034259
ethyl 1-(2-piperidin-1-ylethyl)pyrazole-4-carboxylate
CID 79003972
ethyl 1-[2-(4-aminophenoxy)ethyl]pyrazole-4-carboxylate
CID 81498880
ethyl 1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-carboxylate
CID 107043996
ethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate
CID 138693888
ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate
CID 79970426
3-(4-ethoxycarbonylpyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid
CID 81499103
ethyl 1-bromopyrazole-4-carboxylate
CID 139403370
ethyl 1-[2-(3-aminophenoxy)ethyl]pyrazole-4-carboxylate
CID 81499102

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate (CID 114472889) is ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate is C=C(C)CCn1cc(C(=O)OCC)cn1.
What is the InChIKey of ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate?
The InChIKey is OFHKDCRMEYXQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-4-15-11(14)10-7-12-13(8-10)6-5-9(2)3/h7-8H,2,4-6H2,1,3H3.
What are the key properties of ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate?
ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate is sourced from PubChem (CID 114472889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).