2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-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

C55H53Cl3F3I2N15O6S — CID 158812608

About 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-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

2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-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 (PubChem CID 158812608) has the molecular formula C55H53Cl3F3I2N15O6S and a molecular weight of 1469.36 g/mol. Its IUPAC name is 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-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.

Molecular Properties

• Compound Name: 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-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
• PubChem CID: 158812608
• Molecular Formula: C55H53Cl3F3I2N15O6S
• Molecular Weight: 1469.36 g/mol
• Exact Mass: 1467.11
• IUPAC Name: 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-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
• SMILES: Cc1c(Cl)c(I)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1c(Cl)c(I)nn1CC(=O)O.Cc1c(Cl)c(S(C)(=O)=O)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Fc1ccc(-n2ncc3c2CCCN3)cc1
• InChI: InChI=1S/C19H19ClFN5O3S.C18H16ClFIN5O.C12H12FN3.C6H6ClIN2O2/c1-12-18(20)19(30(2,28)29)23-25(12)11-17(27)24-9-3-4-15-16(24)10-22-26(15)14-7-5-13(21)6-8-14;1-11-17(19)18(21)23-25(11)10-16(27)24-8-2-3-14-15(24)9-22-26(14)13-6-4-12(20)5-7-13;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-3-5(7)6(8)9-10(3)2-4(11)12/h5-8,10H,3-4,9,11H2,1-2H3;4-7,9H,2-3,8,10H2,1H3;3-6,8,14H,1-2,7H2;2H2,1H3,(H,11,12)
• InChIKey: IUWKEEGTERGNHR-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 231.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1469.36
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-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?

The IUPAC name of 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-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 158812608) is 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-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.

What is the SMILES notation for 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-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?

The canonical SMILES for 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-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 is Cc1c(Cl)c(I)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1c(Cl)c(I)nn1CC(=O)O.Cc1c(Cl)c(S(C)(=O)=O)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Fc1ccc(-n2ncc3c2CCCN3)cc1.

What is the InChIKey of 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-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?

The InChIKey is IUWKEEGTERGNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O3S.C18H16ClFIN5O.C12H12FN3.C6H6ClIN2O2/c1-12-18(20)19(30(2,28)29)23-25(12)11-17(27)24-9-3-4-15-16(24)10-22-26(15)14-7-5-13(21)6-8-14;1-11-17(19)18(21)23-25(11)10-16(27)24-8-2-3-14-15(24)9-22-26(14)13-6-4-12(20)5-7-13;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-3-5(7)6(8)9-10(3)2-4(11)12/h5-8,10H,3-4,9,11H2,1-2H3;4-7,9H,2-3,8,10H2,1H3;3-6,8,14H,1-2,7H2;2H2,1H3,(H,11,12).

What are the key properties of 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-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?

2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-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 has a molecular weight of 1469.36 g/mol, XLogP of 10.21, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-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 is sourced from PubChem (CID 158812608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).