5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole

C22H22F3N3 — CID 72699980

IUPAC5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole
SMILESCC(C)(c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1)C(F)(F)F
InChIInChI=1S/C22H22F3N3/c1-21(2,22(23,24)25)19-6-3-15(4-7-19)14-28-10-9-17-11-16(5-8-20(17)28)18-12-26-27-13-18/h3-8,11-13H,9-10,14H2,1-2H3,(H,26,27)
InChIKeyUSZWFDBGRZYLDW-UHFFFAOYSA-N
MW385.43 g/mol
LogP5.48
Rot. Bonds4

About 5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole

5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole (PubChem CID 72699980) has the molecular formula C22H22F3N3 and a molecular weight of 385.43 g/mol. Its IUPAC name is 5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole.

Molecular Properties

Compound Name5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole
PubChem CID72699980
Molecular FormulaC22H22F3N3
Molecular Weight385.43 g/mol
Exact Mass385.18
IUPAC Name5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole
SMILESCC(C)(c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1)C(F)(F)F
InChIInChI=1S/C22H22F3N3/c1-21(2,22(23,24)25)19-6-3-15(4-7-19)14-28-10-9-17-11-16(5-8-20(17)28)18-12-26-27-13-18/h3-8,11-13H,9-10,14H2,1-2H3,(H,26,27)
InChIKeyUSZWFDBGRZYLDW-UHFFFAOYSA-N
XLogP5.48
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.43
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole?
The IUPAC name of 5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole (CID 72699980) is 5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole.
What is the SMILES notation for 5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole?
The canonical SMILES for 5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole is CC(C)(c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1)C(F)(F)F.
What is the InChIKey of 5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole?
The InChIKey is USZWFDBGRZYLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3/c1-21(2,22(23,24)25)19-6-3-15(4-7-19)14-28-10-9-17-11-16(5-8-20(17)28)18-12-26-27-13-18/h3-8,11-13H,9-10,14H2,1-2H3,(H,26,27).
What are the key properties of 5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole?
5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole has a molecular weight of 385.43 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole is sourced from PubChem (CID 72699980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).