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

C20H21F3N6O — CID 121373019

IUPAC1-[1-methyl-3-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(CC(F)(F)F)c4)cc3)nn2C)C1
InChIInChI=1S/C20H21F3N6O/c1-13(30)28-8-7-18-17(11-28)19(26-27(18)2)25-16-5-3-14(4-6-16)15-9-24-29(10-15)12-20(21,22)23/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,25,26)
InChIKeyNAJOGTYNYCVUOL-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.49
Rot. Bonds4

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

1-[1-methyl-3-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373019) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-[1-methyl-3-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-3-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121373019
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name1-[1-methyl-3-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(CC(F)(F)F)c4)cc3)nn2C)C1
InChIInChI=1S/C20H21F3N6O/c1-13(30)28-8-7-18-17(11-28)19(26-27(18)2)25-16-5-3-14(4-6-16)15-9-24-29(10-15)12-20(21,22)23/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,25,26)
InChIKeyNAJOGTYNYCVUOL-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-[1-methyl-3-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

1-[3-[[2-Fluoranyl-4-(1-Methylpyrazol-4-Yl)phenyl]amino]-1-[(3~{s})-Oxolan-3-Yl]-6,7-Dihydro-4~{h}-Pyrazolo[4,3-C]pyridin-5-Yl]ethanone
CID 121372887
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560409
CID 121373316
CID 121373316
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(1-methylindazol-5-yl)acetamide
CID 126740623
1-[3-[4-[(5-Amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone
CID 56593838
5-phenyl-7-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 648708
1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-pyridin-4-ylmethyl-phenyl)-urea
CID 9969008
2-(4-(6-(4-(6-fluoroindolin-1-yl)piperidin-1-yl)pyridazin-3-yl)-1H-pyrazol-1-yl)-N-methylacetamide
CID 76325611
2-[4-(dimethylamino)phenyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 118560158
1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121365442
CID 121365519
CID 121365519
US9763922, Example 44
CID 121372691

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-methyl-3-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373019) is 1-[1-methyl-3-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-3-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-methyl-3-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(CC(F)(F)F)c4)cc3)nn2C)C1.
What is the InChIKey of 1-[1-methyl-3-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is NAJOGTYNYCVUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-13(30)28-8-7-18-17(11-28)19(26-27(18)2)25-16-5-3-14(4-6-16)15-9-24-29(10-15)12-20(21,22)23/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,25,26).
What are the key properties of 1-[1-methyl-3-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-methyl-3-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]anilino]-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-[1-methyl-3-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).