1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C21H23F3N6O — CID 121373235

IUPAC1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3)nn2CCC(F)(F)F)C1
InChIInChI=1S/C21H23F3N6O/c1-14(31)29-8-6-19-18(13-29)20(27-30(19)9-7-21(22,23)24)26-17-5-3-4-15(10-17)16-11-25-28(2)12-16/h3-5,10-12H,6-9,13H2,1-2H3,(H,26,27)
InChIKeyRQSDLORGANLHSO-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.88
Rot. Bonds5

About 1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373235) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121373235
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3)nn2CCC(F)(F)F)C1
InChIInChI=1S/C21H23F3N6O/c1-14(31)29-8-6-19-18(13-29)20(27-30(19)9-7-21(22,23)24)26-17-5-3-4-15(10-17)16-11-25-28(2)12-16/h3-5,10-12H,6-9,13H2,1-2H3,(H,26,27)
InChIKeyRQSDLORGANLHSO-UHFFFAOYSA-N
XLogP3.88
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(3,3,3-trifluoropropyl)-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-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373235) is 1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3)nn2CCC(F)(F)F)C1.
What is the InChIKey of 1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is RQSDLORGANLHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-14(31)29-8-6-19-18(13-29)20(27-30(19)9-7-21(22,23)24)26-17-5-3-4-15(10-17)16-11-25-28(2)12-16/h3-5,10-12H,6-9,13H2,1-2H3,(H,26,27).
What are the key properties of 1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 432.45 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).