3-[2-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid

C23H20F4N4O4 — CID 154884638

IUPAC3-[2-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1oc2ccccc2n1CCN1CCc2[nH]nc(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C21H19FN4O2.C2HF3O2/c22-15-7-5-14(6-8-15)20-16-13-25(10-9-17(16)23-24-20)11-12-26-18-3-1-2-4-19(18)28-21(26)27;3-2(4,5)1(6)7/h1-8H,9-13H2,(H,23,24);(H,6,7)
InChIKeyAKKPYGQZRWJKSM-UHFFFAOYSA-N
MW492.43 g/mol
LogP3.82
Rot. Bonds4

About 3-[2-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid

3-[2-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 154884638) has the molecular formula C23H20F4N4O4 and a molecular weight of 492.43 g/mol. Its IUPAC name is 3-[2-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
PubChem CID154884638
Molecular FormulaC23H20F4N4O4
Molecular Weight492.43 g/mol
Exact Mass492.14
IUPAC Name3-[2-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1oc2ccccc2n1CCN1CCc2[nH]nc(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C21H19FN4O2.C2HF3O2/c22-15-7-5-14(6-8-15)20-16-13-25(10-9-17(16)23-24-20)11-12-26-18-3-1-2-4-19(18)28-21(26)27;3-2(4,5)1(6)7/h1-8H,9-13H2,(H,23,24);(H,6,7)
InChIKeyAKKPYGQZRWJKSM-UHFFFAOYSA-N
XLogP3.82
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid (CID 154884638) is 3-[2-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1oc2ccccc2n1CCN1CCc2[nH]nc(-c3ccc(F)cc3)c2C1.
What is the InChIKey of 3-[2-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is AKKPYGQZRWJKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2.C2HF3O2/c22-15-7-5-14(6-8-15)20-16-13-25(10-9-17(16)23-24-20)11-12-26-18-3-1-2-4-19(18)28-21(26)27;3-2(4,5)1(6)7/h1-8H,9-13H2,(H,23,24);(H,6,7).
What are the key properties of 3-[2-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
3-[2-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 492.43 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154884638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).