1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C22H20F3N3O2 — CID 71533027

IUPAC1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCOc1cc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(C)=O)CC3)ccc1F
InChIInChI=1S/C22H20F3N3O2/c1-13(29)27-8-7-20-17(12-27)22(14-4-6-18(24)21(9-14)30-2)26-28(20)11-15-3-5-16(23)10-19(15)25/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyPSRUILUTVMGREU-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.93
Rot. Bonds4

About 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 71533027) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID71533027
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCOc1cc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(C)=O)CC3)ccc1F
InChIInChI=1S/C22H20F3N3O2/c1-13(29)27-8-7-20-17(12-27)22(14-4-6-18(24)21(9-14)30-2)26-28(20)11-15-3-5-16(23)10-19(15)25/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyPSRUILUTVMGREU-UHFFFAOYSA-N
XLogP3.93
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-Fluorophenyl)-2-[(3-methoxyphenyl)methyl]-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 168296108
1-[1-((1R,2R)-4,6-Difluoro-2-hydroxy-indan-1-yl)-3-(3-trifluoromethoxy-phenyl)-1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-5-yl]-ethanone
CID 71515595
1-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71515597
1-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71515782
1-[1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71515932
1-[1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71532978
1-[1-[(2,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533024
1-[1-[1-(4-fluorophenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533026
US11597728, Example 389
CID 146480308
US11597728, Example 387
CID 146480314
US11597728, Example 66
CID 168058519
US11597728, Example 384
CID 168058681

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 71533027) is 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is COc1cc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(C)=O)CC3)ccc1F.
What is the InChIKey of 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is PSRUILUTVMGREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-13(29)27-8-7-20-17(12-27)22(14-4-6-18(24)21(9-14)30-2)26-28(20)11-15-3-5-16(23)10-19(15)25/h3-6,9-10H,7-8,11-12H2,1-2H3.
What are the key properties of 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 415.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 71533027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).