5-(methoxymethyl)-3-propan-2-yl-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

C22H33F3N6O — CID 134224566

IUPAC5-(methoxymethyl)-3-propan-2-yl-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
SMILESCOCN1Cc2c(C(C)C)n[nH]c2CC(CC(C)c2n[nH]c3c2CN(CC(F)(F)F)C3)C1
InChIInChI=1S/C22H33F3N6O/c1-13(2)20-16-9-31(12-32-4)7-15(6-18(16)26-28-20)5-14(3)21-17-8-30(11-22(23,24)25)10-19(17)27-29-21/h13-15H,5-12H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyXYXJJJMQOLCHOC-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.91
Rot. Bonds7

About 5-(methoxymethyl)-3-propan-2-yl-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

5-(methoxymethyl)-3-propan-2-yl-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 134224566) has the molecular formula C22H33F3N6O and a molecular weight of 454.54 g/mol. Its IUPAC name is 5-(methoxymethyl)-3-propan-2-yl-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 Name5-(methoxymethyl)-3-propan-2-yl-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 CID134224566
Molecular FormulaC22H33F3N6O
Molecular Weight454.54 g/mol
Exact Mass454.27
IUPAC Name5-(methoxymethyl)-3-propan-2-yl-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
SMILESCOCN1Cc2c(C(C)C)n[nH]c2CC(CC(C)c2n[nH]c3c2CN(CC(F)(F)F)C3)C1
InChIInChI=1S/C22H33F3N6O/c1-13(2)20-16-9-31(12-32-4)7-15(6-18(16)26-28-20)5-14(3)21-17-8-30(11-22(23,24)25)10-19(17)27-29-21/h13-15H,5-12H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyXYXJJJMQOLCHOC-UHFFFAOYSA-N
XLogP3.91
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(methoxymethyl)-3-propan-2-yl-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

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-3-propan-2-yl-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 5-(methoxymethyl)-3-propan-2-yl-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 134224566) is 5-(methoxymethyl)-3-propan-2-yl-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 5-(methoxymethyl)-3-propan-2-yl-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 5-(methoxymethyl)-3-propan-2-yl-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 COCN1Cc2c(C(C)C)n[nH]c2CC(CC(C)c2n[nH]c3c2CN(CC(F)(F)F)C3)C1.
What is the InChIKey of 5-(methoxymethyl)-3-propan-2-yl-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 XYXJJJMQOLCHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N6O/c1-13(2)20-16-9-31(12-32-4)7-15(6-18(16)26-28-20)5-14(3)21-17-8-30(11-22(23,24)25)10-19(17)27-29-21/h13-15H,5-12H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of 5-(methoxymethyl)-3-propan-2-yl-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?
5-(methoxymethyl)-3-propan-2-yl-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 454.54 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-3-propan-2-yl-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 134224566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).