3-[5-acetyl-1-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

C24H20Cl2N4O2 — CID 89443985

IUPAC3-[5-acetyl-1-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESCC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2O)C1
InChIInChI=1S/C24H20Cl2N4O2/c1-13(31)29-6-5-21-19(12-29)23(15-4-2-3-14(7-15)11-27)28-30(21)24-18-8-16(25)9-20(26)17(18)10-22(24)32/h2-4,7-9,22,24,32H,5-6,10,12H2,1H3/t22-,24+/m0/s1
InChIKeyIPFQOMBIRYMCET-LADGPHEKSA-N
MW467.36 g/mol
LogP4.14
Rot. Bonds2

About 3-[5-acetyl-1-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

3-[5-acetyl-1-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (PubChem CID 89443985) has the molecular formula C24H20Cl2N4O2 and a molecular weight of 467.36 g/mol. Its IUPAC name is 3-[5-acetyl-1-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-acetyl-1-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
PubChem CID89443985
Molecular FormulaC24H20Cl2N4O2
Molecular Weight467.36 g/mol
Exact Mass466.10
IUPAC Name3-[5-acetyl-1-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESCC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2O)C1
InChIInChI=1S/C24H20Cl2N4O2/c1-13(31)29-6-5-21-19(12-29)23(15-4-2-3-14(7-15)11-27)28-30(21)24-18-8-16(25)9-20(26)17(18)10-22(24)32/h2-4,7-9,22,24,32H,5-6,10,12H2,1H3/t22-,24+/m0/s1
InChIKeyIPFQOMBIRYMCET-LADGPHEKSA-N
XLogP4.14
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-acetyl-1-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile with MolForge

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Related Compounds

3-[5-acetyl-1-(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 78094330
3-[5-acetyl-1-[(1R,2S)-4-bromo-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 89444669
3-[1-[(1R,2S)-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 89444450
3-[5-acetyl-1-[(1R,2R)-4,6-difluoro-2-methoxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 71515783
1-[1-[(1R,2R)-6-chloro-4-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71515846
3-[5-acetyl-1-[(4,5-dichloro-2-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 89444134
3-[5-acetyl-1-[[(2R)-6-fluoro-2-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 144552575
1-[1-(4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 78094410
4-[[5-acetyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile
CID 71532928
3-[1-[[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl]-5-propanoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 144552573
1-[1-[(2R)-4,6-difluoro-2-hydroxy-2,3,6,7-tetrahydro-1H-inden-1-yl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 147189078
1-[1-(4,6-difluoro-2-methoxy-2,3-dihydro-1H-inden-1-yl)-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 78094407

Frequently Asked Questions

What is the IUPAC name of 3-[5-acetyl-1-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[5-acetyl-1-[(1R,2S)-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 89443985) is 3-[5-acetyl-1-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-acetyl-1-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[5-acetyl-1-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is CC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2O)C1.
What is the InChIKey of 3-[5-acetyl-1-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The InChIKey is IPFQOMBIRYMCET-LADGPHEKSA-N. The full InChI is InChI=1S/C24H20Cl2N4O2/c1-13(31)29-6-5-21-19(12-29)23(15-4-2-3-14(7-15)11-27)28-30(21)24-18-8-16(25)9-20(26)17(18)10-22(24)32/h2-4,7-9,22,24,32H,5-6,10,12H2,1H3/t22-,24+/m0/s1.
What are the key properties of 3-[5-acetyl-1-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
3-[5-acetyl-1-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile has a molecular weight of 467.36 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-acetyl-1-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 89443985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).