3-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

C22H18F2N4O — CID 71503403

IUPAC3-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESCC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C22H18F2N4O/c1-14(29)27-8-7-21-19(13-27)22(16-4-2-3-15(9-16)11-25)26-28(21)12-17-5-6-18(23)10-20(17)24/h2-6,9-10H,7-8,12-13H2,1H3
InChIKeyGSTJILNDTJSGOY-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.65
Rot. Bonds3

About 3-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

3-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (PubChem CID 71503403) has the molecular formula C22H18F2N4O and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
PubChem CID71503403
Molecular FormulaC22H18F2N4O
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name3-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESCC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C22H18F2N4O/c1-14(29)27-8-7-21-19(13-27)22(16-4-2-3-15(9-16)11-25)26-28(21)12-17-5-6-18(23)10-20(17)24/h2-6,9-10H,7-8,12-13H2,1H3
InChIKeyGSTJILNDTJSGOY-UHFFFAOYSA-N
XLogP3.65
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645929
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-2-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645930
2-[3-(3-Fluorophenyl)indazol-1-yl]-1-piperidin-1-ylethanone
CID 56837421
3-(4-fluorophenyl)-5-methyl-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 44383830
1h-Pyrazolo[4,3-c]pyridine,3-(4-fluorophenyl)-4,5,6,7-tetrahydro-5-(1-methylethyl)-1-(phenylmethyl)-
CID 44385342
3-(4-fluorophenyl)-5-methyl-1-(1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;hydrochloride
CID 45263098
1-benzyl-5-butyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;hydrochloride
CID 45263126
3-(4-fluorophenyl)-5-methyl-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;hydrochloride
CID 45265725
1-[1-(cyclopropylmethyl)-3-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 145972824
3-[1-(2,4-Difluoro-benzyl)-5-isobutyryl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]-benzonitrile
CID 71504801
1-[(S)-3-(4-Fluoro-phenyl)-1-indan-1-yl-1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-5-yl]-ethanone
CID 71515784
1-[(R)-3-(4-Fluoro-phenyl)-1-indan-1-yl-1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-5-yl]-ethanone
CID 71515892

Frequently Asked Questions

What is the IUPAC name of 3-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (CID 71503403) is 3-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is CC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2Cc2ccc(F)cc2F)C1.
What is the InChIKey of 3-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The InChIKey is GSTJILNDTJSGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O/c1-14(29)27-8-7-21-19(13-27)22(16-4-2-3-15(9-16)11-25)26-28(21)12-17-5-6-18(23)10-20(17)24/h2-6,9-10H,7-8,12-13H2,1H3.
What are the key properties of 3-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
3-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile has a molecular weight of 392.41 g/mol, XLogP of 3.65, 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-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 71503403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).