tert-butyl (3aR)-3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C19H24FN3O3 — CID 57238178

IUPACtert-butyl (3aR)-3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCN1N=C2CCN(C(=O)OC(C)(C)C)C[C@@]2(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C19H24FN3O3/c1-18(2,3)26-17(25)23-10-9-15-19(12-23,16(24)22(4)21-15)11-13-5-7-14(20)8-6-13/h5-8H,9-12H2,1-4H3/t19-/m1/s1
InChIKeyOXFSIHDYNAIXLC-LJQANCHMSA-N
MW361.42 g/mol
LogP2.82
Rot. Bonds2

About tert-butyl (3aR)-3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl (3aR)-3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 57238178) has the molecular formula C19H24FN3O3 and a molecular weight of 361.42 g/mol. Its IUPAC name is tert-butyl (3aR)-3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR)-3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID57238178
Molecular FormulaC19H24FN3O3
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Nametert-butyl (3aR)-3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCN1N=C2CCN(C(=O)OC(C)(C)C)C[C@@]2(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C19H24FN3O3/c1-18(2,3)26-17(25)23-10-9-15-19(12-23,16(24)22(4)21-15)11-13-5-7-14(20)8-6-13/h5-8H,9-12H2,1-4H3/t19-/m1/s1
InChIKeyOXFSIHDYNAIXLC-LJQANCHMSA-N
XLogP2.82
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR)-3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (3aR)-3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 57238178) is tert-butyl (3aR)-3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR)-3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (3aR)-3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CN1N=C2CCN(C(=O)OC(C)(C)C)C[C@@]2(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of tert-butyl (3aR)-3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is OXFSIHDYNAIXLC-LJQANCHMSA-N. The full InChI is InChI=1S/C19H24FN3O3/c1-18(2,3)26-17(25)23-10-9-15-19(12-23,16(24)22(4)21-15)11-13-5-7-14(20)8-6-13/h5-8H,9-12H2,1-4H3/t19-/m1/s1.
What are the key properties of tert-butyl (3aR)-3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl (3aR)-3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR)-3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 57238178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).