2-(4-chloro-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-5-methylpyrazol-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-(5-methylpyrazol-1-yl)acetic acid

C42H44Cl2F2N12O5 — CID 158653931

About 2-(4-chloro-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-5-methylpyrazol-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-(5-methylpyrazol-1-yl)acetic acid

2-(4-chloro-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-5-methylpyrazol-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-(5-methylpyrazol-1-yl)acetic acid (PubChem CID 158653931) has the molecular formula C42H44Cl2F2N12O5 and a molecular weight of 905.79 g/mol. Its IUPAC name is 2-(4-chloro-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-5-methylpyrazol-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-(5-methylpyrazol-1-yl)acetic acid.

Molecular Properties

• Compound Name: 2-(4-chloro-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-5-methylpyrazol-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-(5-methylpyrazol-1-yl)acetic acid
• PubChem CID: 158653931
• Molecular Formula: C42H44Cl2F2N12O5
• Molecular Weight: 905.79 g/mol
• Exact Mass: 904.29
• IUPAC Name: 2-(4-chloro-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-5-methylpyrazol-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-(5-methylpyrazol-1-yl)acetic acid
• SMILES: Cc1c(Cl)cnn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1c(Cl)cnn1CC(=O)O.Cc1ccnn1CC(=O)O.Fc1ccc(-n2ncc3c2CCCN3)cc1
• InChI: InChI=1S/C18H17ClFN5O.C12H12FN3.C6H7ClN2O2.C6H8N2O2/c1-12-15(19)9-21-24(12)11-18(26)23-8-2-3-16-17(23)10-22-25(16)14-6-4-13(20)5-7-14;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-4-5(7)2-8-9(4)3-6(10)11;1-5-2-3-7-8(5)4-6(9)10/h4-7,9-10H,2-3,8,11H2,1H3;3-6,8,14H,1-2,7H2;2H,3H2,1H3,(H,10,11);2-3H,4H2,1H3,(H,9,10)
• InChIKey: IBWVPVYSNGPHIN-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 196.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.79
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-5-methylpyrazol-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-(5-methylpyrazol-1-yl)acetic acid?

The IUPAC name of 2-(4-chloro-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-5-methylpyrazol-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-(5-methylpyrazol-1-yl)acetic acid (CID 158653931) is 2-(4-chloro-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-5-methylpyrazol-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-(5-methylpyrazol-1-yl)acetic acid.

What is the SMILES notation for 2-(4-chloro-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-5-methylpyrazol-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-(5-methylpyrazol-1-yl)acetic acid?

The canonical SMILES for 2-(4-chloro-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-5-methylpyrazol-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-(5-methylpyrazol-1-yl)acetic acid is Cc1c(Cl)cnn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1c(Cl)cnn1CC(=O)O.Cc1ccnn1CC(=O)O.Fc1ccc(-n2ncc3c2CCCN3)cc1.

What is the InChIKey of 2-(4-chloro-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-5-methylpyrazol-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-(5-methylpyrazol-1-yl)acetic acid?

The InChIKey is IBWVPVYSNGPHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O.C12H12FN3.C6H7ClN2O2.C6H8N2O2/c1-12-15(19)9-21-24(12)11-18(26)23-8-2-3-16-17(23)10-22-25(16)14-6-4-13(20)5-7-14;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-4-5(7)2-8-9(4)3-6(10)11;1-5-2-3-7-8(5)4-6(9)10/h4-7,9-10H,2-3,8,11H2,1H3;3-6,8,14H,1-2,7H2;2H,3H2,1H3,(H,10,11);2-3H,4H2,1H3,(H,9,10).

What are the key properties of 2-(4-chloro-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-5-methylpyrazol-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-(5-methylpyrazol-1-yl)acetic acid?

2-(4-chloro-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-5-methylpyrazol-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-(5-methylpyrazol-1-yl)acetic acid has a molecular weight of 905.79 g/mol, XLogP of 6.72, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-5-methylpyrazol-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-(5-methylpyrazol-1-yl)acetic acid is sourced from PubChem (CID 158653931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).