ethyl 1-propan-2-ylpyrazole-3-carboxylate;3-oxabicyclo[3.1.0]hexane

C14H22N2O3 — CID 144669788

IUPACethyl 1-propan-2-ylpyrazole-3-carboxylate;3-oxabicyclo[3.1.0]hexane
SMILESC1OCC2CC12.CCOC(=O)c1ccn(C(C)C)n1
InChIInChI=1S/C9H14N2O2.C5H8O/c1-4-13-9(12)8-5-6-11(10-8)7(2)3;1-4-2-6-3-5(1)4/h5-7H,4H2,1-3H3;4-5H,1-3H2
InChIKeyPPDROCKRTCOUQU-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.29
Rot. Bonds3

About ethyl 1-propan-2-ylpyrazole-3-carboxylate;3-oxabicyclo[3.1.0]hexane

ethyl 1-propan-2-ylpyrazole-3-carboxylate;3-oxabicyclo[3.1.0]hexane (PubChem CID 144669788) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 1-propan-2-ylpyrazole-3-carboxylate;3-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Nameethyl 1-propan-2-ylpyrazole-3-carboxylate;3-oxabicyclo[3.1.0]hexane
PubChem CID144669788
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Nameethyl 1-propan-2-ylpyrazole-3-carboxylate;3-oxabicyclo[3.1.0]hexane
SMILESC1OCC2CC12.CCOC(=O)c1ccn(C(C)C)n1
InChIInChI=1S/C9H14N2O2.C5H8O/c1-4-13-9(12)8-5-6-11(10-8)7(2)3;1-4-2-6-3-5(1)4/h5-7H,4H2,1-3H3;4-5H,1-3H2
InChIKeyPPDROCKRTCOUQU-UHFFFAOYSA-N
XLogP2.29
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-propan-2-ylpyrazole-3-carboxylate;3-oxabicyclo[3.1.0]hexane?
The IUPAC name of ethyl 1-propan-2-ylpyrazole-3-carboxylate;3-oxabicyclo[3.1.0]hexane (CID 144669788) is ethyl 1-propan-2-ylpyrazole-3-carboxylate;3-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for ethyl 1-propan-2-ylpyrazole-3-carboxylate;3-oxabicyclo[3.1.0]hexane?
The canonical SMILES for ethyl 1-propan-2-ylpyrazole-3-carboxylate;3-oxabicyclo[3.1.0]hexane is C1OCC2CC12.CCOC(=O)c1ccn(C(C)C)n1.
What is the InChIKey of ethyl 1-propan-2-ylpyrazole-3-carboxylate;3-oxabicyclo[3.1.0]hexane?
The InChIKey is PPDROCKRTCOUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2.C5H8O/c1-4-13-9(12)8-5-6-11(10-8)7(2)3;1-4-2-6-3-5(1)4/h5-7H,4H2,1-3H3;4-5H,1-3H2.
What are the key properties of ethyl 1-propan-2-ylpyrazole-3-carboxylate;3-oxabicyclo[3.1.0]hexane?
ethyl 1-propan-2-ylpyrazole-3-carboxylate;3-oxabicyclo[3.1.0]hexane has a molecular weight of 266.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-propan-2-ylpyrazole-3-carboxylate;3-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 144669788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).