3-(3-fluorophenyl)-4-[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C24H22FN5O3 — CID 170513111

IUPAC3-(3-fluorophenyl)-4-[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCOc1cccc(C2CC(=O)Nc3n[nH]c(-c4cccc(F)c4)c32)c1OCCn1ccnc1
InChIInChI=1S/C24H22FN5O3/c1-32-19-7-3-6-17(23(19)33-11-10-30-9-8-26-14-30)18-13-20(31)27-24-21(18)22(28-29-24)15-4-2-5-16(25)12-15/h2-9,12,14,18H,10-11,13H2,1H3,(H2,27,28,29,31)
InChIKeyTUIHKRCVRSEGGY-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.97
Rot. Bonds7

About 3-(3-fluorophenyl)-4-[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

3-(3-fluorophenyl)-4-[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 170513111) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-4-[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-4-[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID170513111
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name3-(3-fluorophenyl)-4-[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCOc1cccc(C2CC(=O)Nc3n[nH]c(-c4cccc(F)c4)c32)c1OCCn1ccnc1
InChIInChI=1S/C24H22FN5O3/c1-32-19-7-3-6-17(23(19)33-11-10-30-9-8-26-14-30)18-13-20(31)27-24-21(18)22(28-29-24)15-4-2-5-16(25)12-15/h2-9,12,14,18H,10-11,13H2,1H3,(H2,27,28,29,31)
InChIKeyTUIHKRCVRSEGGY-UHFFFAOYSA-N
XLogP3.97
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-4-[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-(3-fluorophenyl)-4-[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 170513111) is 3-(3-fluorophenyl)-4-[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-(3-fluorophenyl)-4-[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-(3-fluorophenyl)-4-[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is COc1cccc(C2CC(=O)Nc3n[nH]c(-c4cccc(F)c4)c32)c1OCCn1ccnc1.
What is the InChIKey of 3-(3-fluorophenyl)-4-[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is TUIHKRCVRSEGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-32-19-7-3-6-17(23(19)33-11-10-30-9-8-26-14-30)18-13-20(31)27-24-21(18)22(28-29-24)15-4-2-5-16(25)12-15/h2-9,12,14,18H,10-11,13H2,1H3,(H2,27,28,29,31).
What are the key properties of 3-(3-fluorophenyl)-4-[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
3-(3-fluorophenyl)-4-[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 447.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-4-[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 170513111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).