3-ethyl-5-(methoxymethyl)-7-[2-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine

C21H31F3N6O — CID 134402280

IUPAC3-ethyl-5-(methoxymethyl)-7-[2-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine
SMILESCCc1n[nH]c2c1CN(COC)CC(CC(C)c1n[nH]c3c1CN(CC(F)(F)F)C3)C2
InChIInChI=1S/C21H31F3N6O/c1-4-17-15-8-30(12-31-3)7-14(6-18(15)26-25-17)5-13(2)20-16-9-29(11-21(22,23)24)10-19(16)27-28-20/h13-14H,4-12H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyXURJXTVSDZCUOA-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.35
Rot. Bonds7

About 3-ethyl-5-(methoxymethyl)-7-[2-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine

3-ethyl-5-(methoxymethyl)-7-[2-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine (PubChem CID 134402280) has the molecular formula C21H31F3N6O and a molecular weight of 440.51 g/mol. Its IUPAC name is 3-ethyl-5-(methoxymethyl)-7-[2-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine.

Molecular Properties

Compound Name3-ethyl-5-(methoxymethyl)-7-[2-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine
PubChem CID134402280
Molecular FormulaC21H31F3N6O
Molecular Weight440.51 g/mol
Exact Mass440.25
IUPAC Name3-ethyl-5-(methoxymethyl)-7-[2-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine
SMILESCCc1n[nH]c2c1CN(COC)CC(CC(C)c1n[nH]c3c1CN(CC(F)(F)F)C3)C2
InChIInChI=1S/C21H31F3N6O/c1-4-17-15-8-30(12-31-3)7-14(6-18(15)26-25-17)5-13(2)20-16-9-29(11-21(22,23)24)10-19(16)27-28-20/h13-14H,4-12H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyXURJXTVSDZCUOA-UHFFFAOYSA-N
XLogP3.35
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-5-(methoxymethyl)-7-[2-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine 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 3-ethyl-5-(methoxymethyl)-7-[2-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine?
The IUPAC name of 3-ethyl-5-(methoxymethyl)-7-[2-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine (CID 134402280) is 3-ethyl-5-(methoxymethyl)-7-[2-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine.
What is the SMILES notation for 3-ethyl-5-(methoxymethyl)-7-[2-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine?
The canonical SMILES for 3-ethyl-5-(methoxymethyl)-7-[2-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine is CCc1n[nH]c2c1CN(COC)CC(CC(C)c1n[nH]c3c1CN(CC(F)(F)F)C3)C2.
What is the InChIKey of 3-ethyl-5-(methoxymethyl)-7-[2-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine?
The InChIKey is XURJXTVSDZCUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N6O/c1-4-17-15-8-30(12-31-3)7-14(6-18(15)26-25-17)5-13(2)20-16-9-29(11-21(22,23)24)10-19(16)27-28-20/h13-14H,4-12H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 3-ethyl-5-(methoxymethyl)-7-[2-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine?
3-ethyl-5-(methoxymethyl)-7-[2-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine has a molecular weight of 440.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(methoxymethyl)-7-[2-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine is sourced from PubChem (CID 134402280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).