1-[1-[1-(4-chlorophenyl)propyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C23H23ClFN3O — CID 78101612

IUPAC1-[1-[1-(4-chlorophenyl)propyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCCC(c1ccc(Cl)cc1)n1nc(-c2ccc(F)cc2)c2c1CCN(C(C)=O)C2
InChIInChI=1S/C23H23ClFN3O/c1-3-21(16-4-8-18(24)9-5-16)28-22-12-13-27(15(2)29)14-20(22)23(26-28)17-6-10-19(25)11-7-17/h4-11,21H,3,12-14H2,1-2H3
InChIKeyMSZDGTUPPMSZMU-UHFFFAOYSA-N
MW411.91 g/mol
LogP5.25
Rot. Bonds4

About 1-[1-[1-(4-chlorophenyl)propyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[1-(4-chlorophenyl)propyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 78101612) has the molecular formula C23H23ClFN3O and a molecular weight of 411.91 g/mol. Its IUPAC name is 1-[1-[1-(4-chlorophenyl)propyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[1-(4-chlorophenyl)propyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID78101612
Molecular FormulaC23H23ClFN3O
Molecular Weight411.91 g/mol
Exact Mass411.15
IUPAC Name1-[1-[1-(4-chlorophenyl)propyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCCC(c1ccc(Cl)cc1)n1nc(-c2ccc(F)cc2)c2c1CCN(C(C)=O)C2
InChIInChI=1S/C23H23ClFN3O/c1-3-21(16-4-8-18(24)9-5-16)28-22-12-13-27(15(2)29)14-20(22)23(26-28)17-6-10-19(25)11-7-17/h4-11,21H,3,12-14H2,1-2H3
InChIKeyMSZDGTUPPMSZMU-UHFFFAOYSA-N
XLogP5.25
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(4-chlorophenyl)propyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[1-(4-chlorophenyl)propyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 78101612) is 1-[1-[1-(4-chlorophenyl)propyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[1-(4-chlorophenyl)propyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[1-(4-chlorophenyl)propyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CCC(c1ccc(Cl)cc1)n1nc(-c2ccc(F)cc2)c2c1CCN(C(C)=O)C2.
What is the InChIKey of 1-[1-[1-(4-chlorophenyl)propyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is MSZDGTUPPMSZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O/c1-3-21(16-4-8-18(24)9-5-16)28-22-12-13-27(15(2)29)14-20(22)23(26-28)17-6-10-19(25)11-7-17/h4-11,21H,3,12-14H2,1-2H3.
What are the key properties of 1-[1-[1-(4-chlorophenyl)propyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[1-(4-chlorophenyl)propyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 411.91 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(4-chlorophenyl)propyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 78101612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).