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

C22H21F3N4O2 — CID 121372865

IUPAC1-[1-methyl-3-[4-[4-(trifluoromethoxy)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)nn2C)C1
InChIInChI=1S/C22H21F3N4O2/c1-14(30)29-12-11-20-19(13-29)21(27-28(20)2)26-17-7-3-15(4-8-17)16-5-9-18(10-6-16)31-22(23,24)25/h3-10H,11-13H2,1-2H3,(H,26,27)
InChIKeyJGLPXGTZORIIGQ-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.63
Rot. Bonds4

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

1-[1-methyl-3-[4-[4-(trifluoromethoxy)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121372865) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-[1-methyl-3-[4-[4-(trifluoromethoxy)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-3-[4-[4-(trifluoromethoxy)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121372865
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name1-[1-methyl-3-[4-[4-(trifluoromethoxy)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)nn2C)C1
InChIInChI=1S/C22H21F3N4O2/c1-14(30)29-12-11-20-19(13-29)21(27-28(20)2)26-17-7-3-15(4-8-17)16-5-9-18(10-6-16)31-22(23,24)25/h3-10H,11-13H2,1-2H3,(H,26,27)
InChIKeyJGLPXGTZORIIGQ-UHFFFAOYSA-N
XLogP4.63
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-[4-[4-(trifluoromethoxy)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-methyl-3-[4-[4-(trifluoromethoxy)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121372865) is 1-[1-methyl-3-[4-[4-(trifluoromethoxy)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-3-[4-[4-(trifluoromethoxy)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-methyl-3-[4-[4-(trifluoromethoxy)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)nn2C)C1.
What is the InChIKey of 1-[1-methyl-3-[4-[4-(trifluoromethoxy)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is JGLPXGTZORIIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-14(30)29-12-11-20-19(13-29)21(27-28(20)2)26-17-7-3-15(4-8-17)16-5-9-18(10-6-16)31-22(23,24)25/h3-10H,11-13H2,1-2H3,(H,26,27).
What are the key properties of 1-[1-methyl-3-[4-[4-(trifluoromethoxy)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-methyl-3-[4-[4-(trifluoromethoxy)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 430.43 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-[4-[4-(trifluoromethoxy)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121372865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).