(2R)-1-[(7S)-1-tert-butyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

C15H22F3N3O2 — CID 126571857

IUPAC(2R)-1-[(7S)-1-tert-butyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC[C@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)Cc2cnn(C(C)(C)C)c21
InChIInChI=1S/C15H22F3N3O2/c1-9-7-20(12(22)14(5,23)15(16,17)18)8-10-6-19-21(11(9)10)13(2,3)4/h6,9,23H,7-8H2,1-5H3/t9-,14+/m0/s1
InChIKeyIAALVZWVURZWMI-LKFCYVNXSA-N
MW333.35 g/mol
LogP2.40
Rot. Bonds1

About (2R)-1-[(7S)-1-tert-butyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

(2R)-1-[(7S)-1-tert-butyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (PubChem CID 126571857) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is (2R)-1-[(7S)-1-tert-butyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(7S)-1-tert-butyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
PubChem CID126571857
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name(2R)-1-[(7S)-1-tert-butyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC[C@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)Cc2cnn(C(C)(C)C)c21
InChIInChI=1S/C15H22F3N3O2/c1-9-7-20(12(22)14(5,23)15(16,17)18)8-10-6-19-21(11(9)10)13(2,3)4/h6,9,23H,7-8H2,1-5H3/t9-,14+/m0/s1
InChIKeyIAALVZWVURZWMI-LKFCYVNXSA-N
XLogP2.40
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[(7S)-1-tert-butyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(7S)-1-tert-butyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2R)-1-[(7S)-1-tert-butyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (CID 126571857) is (2R)-1-[(7S)-1-tert-butyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2R)-1-[(7S)-1-tert-butyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2R)-1-[(7S)-1-tert-butyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is C[C@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)Cc2cnn(C(C)(C)C)c21.
What is the InChIKey of (2R)-1-[(7S)-1-tert-butyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The InChIKey is IAALVZWVURZWMI-LKFCYVNXSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-9-7-20(12(22)14(5,23)15(16,17)18)8-10-6-19-21(11(9)10)13(2,3)4/h6,9,23H,7-8H2,1-5H3/t9-,14+/m0/s1.
What are the key properties of (2R)-1-[(7S)-1-tert-butyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
(2R)-1-[(7S)-1-tert-butyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one has a molecular weight of 333.35 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(7S)-1-tert-butyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 126571857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).