1-[3-(3-chlorophenyl)-1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C23H20ClF2N3O2 — CID 71515596

IUPAC1-[3-(3-chlorophenyl)-1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc(Cl)c3)nn2[C@H]2c3cc(F)cc(F)c3C[C@@H]2O)C1
InChIInChI=1S/C23H20ClF2N3O2/c1-12(30)28-6-5-20-18(11-28)22(13-3-2-4-14(24)7-13)27-29(20)23-17-8-15(25)9-19(26)16(17)10-21(23)31/h2-4,7-9,21,23,31H,5-6,10-11H2,1H3/t21-,23-/m0/s1
InChIKeyNOPGIWXXBHGSGK-GMAHTHKFSA-N
MW443.88 g/mol
LogP3.89
Rot. Bonds2

About 1-[3-(3-chlorophenyl)-1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-(3-chlorophenyl)-1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 71515596) has the molecular formula C23H20ClF2N3O2 and a molecular weight of 443.88 g/mol. Its IUPAC name is 1-[3-(3-chlorophenyl)-1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3-chlorophenyl)-1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID71515596
Molecular FormulaC23H20ClF2N3O2
Molecular Weight443.88 g/mol
Exact Mass443.12
IUPAC Name1-[3-(3-chlorophenyl)-1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc(Cl)c3)nn2[C@H]2c3cc(F)cc(F)c3C[C@@H]2O)C1
InChIInChI=1S/C23H20ClF2N3O2/c1-12(30)28-6-5-20-18(11-28)22(13-3-2-4-14(24)7-13)27-29(20)23-17-8-15(25)9-19(26)16(17)10-21(23)31/h2-4,7-9,21,23,31H,5-6,10-11H2,1H3/t21-,23-/m0/s1
InChIKeyNOPGIWXXBHGSGK-GMAHTHKFSA-N
XLogP3.89
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.88
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(3-chlorophenyl)-1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

3-[5-acetyl-1-[(1R,2R)-6-chloro-4-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 71503405
3-[1-((1R,2R)-4,6-Difluoro-2-hydroxy-indan-1-yl)-5-propionyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]-benzonitrile
CID 71515593
3-[5-(cyclopropanecarbonyl)-1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 71515594
3-[5-Acetyl-1-((1R,2R)-6-fluoro-2-hydroxy-4-methyl-indan-1-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]-benzonitrile
CID 71515663
1-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[6-(trifluoromethyl)pyridin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71515664
3-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 71515666
3-(3-Cyano-phenyl)-1-((1R,2R)-4,6-difluoro-2-hydroxy-indan-1-yl)-1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridine-5-carboxylic acid methyl ester
CID 71515726
1-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71515727
3-[5-acetyl-1-[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 71515728
1-[1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71515729
3-[5-acetyl-1-[(1R,2R)-4-chloro-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 71515781
3-[5-Acetyl-1-((1R,2R)-4-cyclopropyl-6-fluoro-2-hydroxy-indan-1-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]-benzonitrile
CID 71515786

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chlorophenyl)-1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-(3-chlorophenyl)-1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 71515596) is 1-[3-(3-chlorophenyl)-1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-(3-chlorophenyl)-1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-(3-chlorophenyl)-1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3cccc(Cl)c3)nn2[C@H]2c3cc(F)cc(F)c3C[C@@H]2O)C1.
What is the InChIKey of 1-[3-(3-chlorophenyl)-1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is NOPGIWXXBHGSGK-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H20ClF2N3O2/c1-12(30)28-6-5-20-18(11-28)22(13-3-2-4-14(24)7-13)27-29(20)23-17-8-15(25)9-19(26)16(17)10-21(23)31/h2-4,7-9,21,23,31H,5-6,10-11H2,1H3/t21-,23-/m0/s1.
What are the key properties of 1-[3-(3-chlorophenyl)-1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-(3-chlorophenyl)-1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 443.88 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenyl)-1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 71515596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).