3-[5-acetyl-1-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

C23H21FN4O — CID 71532976

IUPAC3-[5-acetyl-1-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESCC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2C(C)c2ccc(F)cc2)C1
InChIInChI=1S/C23H21FN4O/c1-15(18-6-8-20(24)9-7-18)28-22-10-11-27(16(2)29)14-21(22)23(26-28)19-5-3-4-17(12-19)13-25/h3-9,12,15H,10-11,14H2,1-2H3
InChIKeyRYTBGHVRJZEDBS-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.07
Rot. Bonds3

About 3-[5-acetyl-1-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

3-[5-acetyl-1-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (PubChem CID 71532976) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-[5-acetyl-1-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-acetyl-1-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
PubChem CID71532976
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name3-[5-acetyl-1-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESCC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2C(C)c2ccc(F)cc2)C1
InChIInChI=1S/C23H21FN4O/c1-15(18-6-8-20(24)9-7-18)28-22-10-11-27(16(2)29)14-21(22)23(26-28)19-5-3-4-17(12-19)13-25/h3-9,12,15H,10-11,14H2,1-2H3
InChIKeyRYTBGHVRJZEDBS-UHFFFAOYSA-N
XLogP4.07
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-acetyl-1-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[5-acetyl-1-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (CID 71532976) is 3-[5-acetyl-1-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-acetyl-1-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[5-acetyl-1-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is CC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2C(C)c2ccc(F)cc2)C1.
What is the InChIKey of 3-[5-acetyl-1-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The InChIKey is RYTBGHVRJZEDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-15(18-6-8-20(24)9-7-18)28-22-10-11-27(16(2)29)14-21(22)23(26-28)19-5-3-4-17(12-19)13-25/h3-9,12,15H,10-11,14H2,1-2H3.
What are the key properties of 3-[5-acetyl-1-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
3-[5-acetyl-1-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile has a molecular weight of 388.45 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-acetyl-1-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 71532976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).