(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one

C23H22F3N3O3 — CID 72703648

IUPAC(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one
SMILESCO[C@](C(=O)N1CCn2nc(OCc3ccccc3)cc2C1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H22F3N3O3/c1-31-22(23(24,25)26,18-10-6-3-7-11-18)21(30)28-12-13-29-19(15-28)14-20(27-29)32-16-17-8-4-2-5-9-17/h2-11,14H,12-13,15-16H2,1H3/t22-/m0/s1
InChIKeyQMEDAAMNNOVLKZ-QFIPXVFZSA-N
MW445.44 g/mol
LogP3.91
Rot. Bonds6

About (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one

(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one (PubChem CID 72703648) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one
PubChem CID72703648
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one
SMILESCO[C@](C(=O)N1CCn2nc(OCc3ccccc3)cc2C1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H22F3N3O3/c1-31-22(23(24,25)26,18-10-6-3-7-11-18)21(30)28-12-13-29-19(15-28)14-20(27-29)32-16-17-8-4-2-5-9-17/h2-11,14H,12-13,15-16H2,1H3/t22-/m0/s1
InChIKeyQMEDAAMNNOVLKZ-QFIPXVFZSA-N
XLogP3.91
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one?
The IUPAC name of (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one (CID 72703648) is (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one is CO[C@](C(=O)N1CCn2nc(OCc3ccccc3)cc2C1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one?
The InChIKey is QMEDAAMNNOVLKZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-31-22(23(24,25)26,18-10-6-3-7-11-18)21(30)28-12-13-29-19(15-28)14-20(27-29)32-16-17-8-4-2-5-9-17/h2-11,14H,12-13,15-16H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one?
(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one has a molecular weight of 445.44 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one is sourced from PubChem (CID 72703648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).