1-[1-[(1R,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C23H21ClFN3O2 — CID 71515933

IUPAC1-[1-[(1R,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2[C@@H]2c3cc(Cl)ccc3C[C@H]2O)C1
InChIInChI=1S/C23H21ClFN3O2/c1-13(29)27-9-8-20-19(12-27)22(14-3-6-17(25)7-4-14)26-28(20)23-18-11-16(24)5-2-15(18)10-21(23)30/h2-7,11,21,23,30H,8-10,12H2,1H3/t21-,23-/m1/s1
InChIKeyVQTSLBZKNRVQDJ-FYYLOGMGSA-N
MW425.89 g/mol
LogP3.75
Rot. Bonds2

About 1-[1-[(1R,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[(1R,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 71515933) has the molecular formula C23H21ClFN3O2 and a molecular weight of 425.89 g/mol. Its IUPAC name is 1-[1-[(1R,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(1R,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID71515933
Molecular FormulaC23H21ClFN3O2
Molecular Weight425.89 g/mol
Exact Mass425.13
IUPAC Name1-[1-[(1R,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2[C@@H]2c3cc(Cl)ccc3C[C@H]2O)C1
InChIInChI=1S/C23H21ClFN3O2/c1-13(29)27-9-8-20-19(12-27)22(14-3-6-17(25)7-4-14)26-28(20)23-18-11-16(24)5-2-15(18)10-21(23)30/h2-7,11,21,23,30H,8-10,12H2,1H3/t21-,23-/m1/s1
InChIKeyVQTSLBZKNRVQDJ-FYYLOGMGSA-N
XLogP3.75
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1R,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[(1R,2R)-6-chloro-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 71515933) is 1-[1-[(1R,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[(1R,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[(1R,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2[C@@H]2c3cc(Cl)ccc3C[C@H]2O)C1.
What is the InChIKey of 1-[1-[(1R,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is VQTSLBZKNRVQDJ-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H21ClFN3O2/c1-13(29)27-9-8-20-19(12-27)22(14-3-6-17(25)7-4-14)26-28(20)23-18-11-16(24)5-2-15(18)10-21(23)30/h2-7,11,21,23,30H,8-10,12H2,1H3/t21-,23-/m1/s1.
What are the key properties of 1-[1-[(1R,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[(1R,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 425.89 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1R,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 71515933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).