ethyl 7-prop-1-en-2-yl-5-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate

C20H25N3O2 — CID 167206219

IUPACethyl 7-prop-1-en-2-yl-5-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESC=C(C)c1cc(C2CC23CCCCC3)nc2cc(C(=O)OCC)nn12
InChIInChI=1S/C20H25N3O2/c1-4-25-19(24)16-11-18-21-15(10-17(13(2)3)23(18)22-16)14-12-20(14)8-6-5-7-9-20/h10-11,14H,2,4-9,12H2,1,3H3
InChIKeyKJIZZLUCQSCDKM-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.38
Rot. Bonds4

About ethyl 7-prop-1-en-2-yl-5-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 7-prop-1-en-2-yl-5-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 167206219) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 7-prop-1-en-2-yl-5-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-prop-1-en-2-yl-5-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID167206219
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Nameethyl 7-prop-1-en-2-yl-5-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESC=C(C)c1cc(C2CC23CCCCC3)nc2cc(C(=O)OCC)nn12
InChIInChI=1S/C20H25N3O2/c1-4-25-19(24)16-11-18-21-15(10-17(13(2)3)23(18)22-16)14-12-20(14)8-6-5-7-9-20/h10-11,14H,2,4-9,12H2,1,3H3
InChIKeyKJIZZLUCQSCDKM-UHFFFAOYSA-N
XLogP4.38
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 7-prop-1-en-2-yl-5-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-prop-1-en-2-yl-5-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 7-prop-1-en-2-yl-5-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 167206219) is ethyl 7-prop-1-en-2-yl-5-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 7-prop-1-en-2-yl-5-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 7-prop-1-en-2-yl-5-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate is C=C(C)c1cc(C2CC23CCCCC3)nc2cc(C(=O)OCC)nn12.
What is the InChIKey of ethyl 7-prop-1-en-2-yl-5-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is KJIZZLUCQSCDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-4-25-19(24)16-11-18-21-15(10-17(13(2)3)23(18)22-16)14-12-20(14)8-6-5-7-9-20/h10-11,14H,2,4-9,12H2,1,3H3.
What are the key properties of ethyl 7-prop-1-en-2-yl-5-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 7-prop-1-en-2-yl-5-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-prop-1-en-2-yl-5-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 167206219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).