ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate

C16H16F3N3O2 — CID 169016643

IUPACethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C16H16F3N3O2/c1-2-24-15(23)14-12-8-22(9-13(12)20-21-14)7-10-3-5-11(6-4-10)16(17,18)19/h3-6H,2,7-9H2,1H3,(H,20,21)
InChIKeyHWOBVIPJNLDPHY-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.12
Rot. Bonds4

About ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate

ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate (PubChem CID 169016643) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate
PubChem CID169016643
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Nameethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C16H16F3N3O2/c1-2-24-15(23)14-12-8-22(9-13(12)20-21-14)7-10-3-5-11(6-4-10)16(17,18)19/h3-6H,2,7-9H2,1H3,(H,20,21)
InChIKeyHWOBVIPJNLDPHY-UHFFFAOYSA-N
XLogP3.12
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-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 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate (CID 169016643) is ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1n[nH]c2c1CN(Cc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate?
The InChIKey is HWOBVIPJNLDPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-2-24-15(23)14-12-8-22(9-13(12)20-21-14)7-10-3-5-11(6-4-10)16(17,18)19/h3-6H,2,7-9H2,1H3,(H,20,21).
What are the key properties of ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate?
ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate has a molecular weight of 339.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 169016643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).