ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate;ethyl 1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-5-carboxylate

C20H25F3N4O4 — CID 175853878

IUPACethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate;ethyl 1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-5-carboxylate
SMILESCCOC(=O)C1Cc2cn[nH]c2C1.CCOC(=O)C1Cc2cnn(CC(F)(F)F)c2C1
InChIInChI=1S/C11H13F3N2O2.C9H12N2O2/c1-2-18-10(17)7-3-8-5-15-16(9(8)4-7)6-11(12,13)14;1-2-13-9(12)6-3-7-5-10-11-8(7)4-6/h5,7H,2-4,6H2,1H3;5-6H,2-4H2,1H3,(H,10,11)
InChIKeyCFXFIWVYHBMNKK-UHFFFAOYSA-N
MW442.44 g/mol
LogP2.41
Rot. Bonds5

About ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate;ethyl 1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-5-carboxylate

ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate;ethyl 1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-5-carboxylate (PubChem CID 175853878) has the molecular formula C20H25F3N4O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate;ethyl 1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate;ethyl 1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-5-carboxylate
PubChem CID175853878
Molecular FormulaC20H25F3N4O4
Molecular Weight442.44 g/mol
Exact Mass442.18
IUPAC Nameethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate;ethyl 1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-5-carboxylate
SMILESCCOC(=O)C1Cc2cn[nH]c2C1.CCOC(=O)C1Cc2cnn(CC(F)(F)F)c2C1
InChIInChI=1S/C11H13F3N2O2.C9H12N2O2/c1-2-18-10(17)7-3-8-5-15-16(9(8)4-7)6-11(12,13)14;1-2-13-9(12)6-3-7-5-10-11-8(7)4-6/h5,7H,2-4,6H2,1H3;5-6H,2-4H2,1H3,(H,10,11)
InChIKeyCFXFIWVYHBMNKK-UHFFFAOYSA-N
XLogP2.41
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate;ethyl 1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate;ethyl 1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate;ethyl 1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-5-carboxylate (CID 175853878) is ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate;ethyl 1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate;ethyl 1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate;ethyl 1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-5-carboxylate is CCOC(=O)C1Cc2cn[nH]c2C1.CCOC(=O)C1Cc2cnn(CC(F)(F)F)c2C1.
What is the InChIKey of ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate;ethyl 1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-5-carboxylate?
The InChIKey is CFXFIWVYHBMNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2.C9H12N2O2/c1-2-18-10(17)7-3-8-5-15-16(9(8)4-7)6-11(12,13)14;1-2-13-9(12)6-3-7-5-10-11-8(7)4-6/h5,7H,2-4,6H2,1H3;5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate;ethyl 1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-5-carboxylate?
ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate;ethyl 1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-5-carboxylate has a molecular weight of 442.44 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate;ethyl 1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-5-carboxylate is sourced from PubChem (CID 175853878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).