1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C20H21F3N6O — CID 121373232

IUPAC1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3)nn2CC(F)(F)F)C1
InChIInChI=1S/C20H21F3N6O/c1-13(30)28-7-6-18-17(11-28)19(26-29(18)12-20(21,22)23)25-16-5-3-4-14(8-16)15-9-24-27(2)10-15/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,25,26)
InChIKeyQOARNEZTIOFPAW-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.49
Rot. Bonds4

About 1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373232) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121373232
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3)nn2CC(F)(F)F)C1
InChIInChI=1S/C20H21F3N6O/c1-13(30)28-7-6-18-17(11-28)19(26-29(18)12-20(21,22)23)25-16-5-3-4-14(8-16)15-9-24-27(2)10-15/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,25,26)
InChIKeyQOARNEZTIOFPAW-UHFFFAOYSA-N
XLogP3.49
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373232) is 1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3)nn2CC(F)(F)F)C1.
What is the InChIKey of 1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is QOARNEZTIOFPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-13(30)28-7-6-18-17(11-28)19(26-29(18)12-20(21,22)23)25-16-5-3-4-14(8-16)15-9-24-27(2)10-15/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,25,26).
What are the key properties of 1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 418.42 g/mol, XLogP of 3.49, 4 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-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).