2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-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

C40H36Cl2F2N6O3 — CID 158236959

IUPAC2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-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
SMILESFc1ccc(-n2ncc3c2CCCN3)cc1.O=C(Cc1ccc(Cl)cc1)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H17ClFN3O.C12H12FN3.C8H7ClO2/c21-15-5-3-14(4-6-15)12-20(26)24-11-1-2-18-19(24)13-23-25(18)17-9-7-16(22)8-10-17;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;9-7-3-1-6(2-4-7)5-8(10)11/h3-10,13H,1-2,11-12H2;3-6,8,14H,1-2,7H2;1-4H,5H2,(H,10,11)
InChIKeyGFBQHISSXVWLIS-UHFFFAOYSA-N
MW757.67 g/mol
LogP8.52
Rot. Bonds6

About 2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-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

2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-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 (PubChem CID 158236959) has the molecular formula C40H36Cl2F2N6O3 and a molecular weight of 757.67 g/mol. Its IUPAC name is 2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-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.

Molecular Properties

Compound Name2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-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
PubChem CID158236959
Molecular FormulaC40H36Cl2F2N6O3
Molecular Weight757.67 g/mol
Exact Mass756.22
IUPAC Name2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-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
SMILESFc1ccc(-n2ncc3c2CCCN3)cc1.O=C(Cc1ccc(Cl)cc1)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H17ClFN3O.C12H12FN3.C8H7ClO2/c21-15-5-3-14(4-6-15)12-20(26)24-11-1-2-18-19(24)13-23-25(18)17-9-7-16(22)8-10-17;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;9-7-3-1-6(2-4-7)5-8(10)11/h3-10,13H,1-2,11-12H2;3-6,8,14H,1-2,7H2;1-4H,5H2,(H,10,11)
InChIKeyGFBQHISSXVWLIS-UHFFFAOYSA-N
XLogP8.52
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.67
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-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 with MolForge

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Related Compounds

1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)phenyl]acetic acid
CID 157768543
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid;1-(4-chlorophenyl)piperazine
CID 158149773
4-(bromomethyl)-1-chloro-2-(trifluoromethyl)benzene;2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]propan-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]propanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
CID 159223814
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid;2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;1-(4-chlorophenyl)piperazine;methane
CID 159770291
2-[4-chloro-3-(trifluoromethyl)phenyl]acetic acid;2-[4-chloro-3-(trifluoromethyl)phenyl]-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 160004597
1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[4-(trifluoromethyl)phenyl]acetic acid
CID 160592800
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid;1-(4-chlorophenyl)piperazine;methane
CID 160659541
2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid;2-[3-chloro-4-(trifluoromethyl)phenyl]-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 160702693
1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 161045903
1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)propanoic acid;ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate;methane;hydrochloride
CID 161125858
carbon dioxide;2-chloro-1-methyl-4-(trifluoromethyl)benzene;2-[2-chloro-4-(trifluoromethyl)phenyl]-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 161527191
2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-methylpropan-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
CID 161661152

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-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?
The IUPAC name of 2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-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 158236959) is 2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-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.
What is the SMILES notation for 2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-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?
The canonical SMILES for 2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-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 is Fc1ccc(-n2ncc3c2CCCN3)cc1.O=C(Cc1ccc(Cl)cc1)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-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?
The InChIKey is GFBQHISSXVWLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O.C12H12FN3.C8H7ClO2/c21-15-5-3-14(4-6-15)12-20(26)24-11-1-2-18-19(24)13-23-25(18)17-9-7-16(22)8-10-17;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;9-7-3-1-6(2-4-7)5-8(10)11/h3-10,13H,1-2,11-12H2;3-6,8,14H,1-2,7H2;1-4H,5H2,(H,10,11).
What are the key properties of 2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-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?
2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-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 has a molecular weight of 757.67 g/mol, XLogP of 8.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-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 is sourced from PubChem (CID 158236959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).