1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid

C36H32F8N10O3 — CID 158013447

IUPAC1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESFc1ccc(-n2ncc3c2CCCN3)cc1.O=C(Cn1ccc(C(F)(F)F)n1)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C18H15F4N5O.C12H12FN3.C6H5F3N2O2/c19-12-3-5-13(6-4-12)27-14-2-1-8-26(15(14)10-23-27)17(28)11-25-9-7-16(24-25)18(20,21)22;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;7-6(8,9)4-1-2-11(10-4)3-5(12)13/h3-7,9-10H,1-2,8,11H2;3-6,8,14H,1-2,7H2;1-2H,3H2,(H,12,13)
InChIKeyFFEGJRQCURAEHK-UHFFFAOYSA-N
MW804.70 g/mol
LogP6.56
Rot. Bonds6

About 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid

1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 158013447) has the molecular formula C36H32F8N10O3 and a molecular weight of 804.70 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID158013447
Molecular FormulaC36H32F8N10O3
Molecular Weight804.70 g/mol
Exact Mass804.25
IUPAC Name1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESFc1ccc(-n2ncc3c2CCCN3)cc1.O=C(Cn1ccc(C(F)(F)F)n1)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C18H15F4N5O.C12H12FN3.C6H5F3N2O2/c19-12-3-5-13(6-4-12)27-14-2-1-8-26(15(14)10-23-27)17(28)11-25-9-7-16(24-25)18(20,21)22;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;7-6(8,9)4-1-2-11(10-4)3-5(12)13/h3-7,9-10H,1-2,8,11H2;3-6,8,14H,1-2,7H2;1-2H,3H2,(H,12,13)
InChIKeyFFEGJRQCURAEHK-UHFFFAOYSA-N
XLogP6.56
TPSA140.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.70
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid with MolForge

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Related Compounds

1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 157990731
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-methoxypropan-1-one
CID 158160680
2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;5-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 158582450
2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;4-chloro-5-(trifluoromethyl)-1H-pyrazole;2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;5-(trifluoromethyl)-1H-pyrazole
CID 158744779
1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 159007989
1-[1-(4-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 159354397
1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetic acid
CID 160252611
2-[3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetic acid;3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]pyrazin-2-one;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine
CID 160609723
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-hydroxypropan-1-one
CID 160737237
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
CID 161205007
ethyl 2-bromopropanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 161485503
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-methylpropan-1-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanoic acid
CID 161646664

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 158013447) is 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid is Fc1ccc(-n2ncc3c2CCCN3)cc1.O=C(Cn1ccc(C(F)(F)F)n1)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is FFEGJRQCURAEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N5O.C12H12FN3.C6H5F3N2O2/c19-12-3-5-13(6-4-12)27-14-2-1-8-26(15(14)10-23-27)17(28)11-25-9-7-16(24-25)18(20,21)22;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;7-6(8,9)4-1-2-11(10-4)3-5(12)13/h3-7,9-10H,1-2,8,11H2;3-6,8,14H,1-2,7H2;1-2H,3H2,(H,12,13).
What are the key properties of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 804.70 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 158013447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).