2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetic acid;2-[4-chloro-3-(difluoromethyl)-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

C38H36Cl2F6N10O3 — CID 162138139

About 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetic acid;2-[4-chloro-3-(difluoromethyl)-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-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetic acid;2-[4-chloro-3-(difluoromethyl)-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 (PubChem CID 162138139) has the molecular formula C38H36Cl2F6N10O3 and a molecular weight of 865.67 g/mol. Its IUPAC name is 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetic acid;2-[4-chloro-3-(difluoromethyl)-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.

Molecular Properties

• Compound Name: 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetic acid;2-[4-chloro-3-(difluoromethyl)-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
• PubChem CID: 162138139
• Molecular Formula: C38H36Cl2F6N10O3
• Molecular Weight: 865.67 g/mol
• Exact Mass: 864.23
• IUPAC Name: 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetic acid;2-[4-chloro-3-(difluoromethyl)-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
• SMILES: Cc1c(Cl)c(C(F)F)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1c(Cl)c(C(F)F)nn1CC(=O)O.Fc1ccc(-n2ncc3c2CCCN3)cc1
• InChI: InChI=1S/C19H17ClF3N5O.C12H12FN3.C7H7ClF2N2O2/c1-11-17(20)18(19(22)23)25-27(11)10-16(29)26-8-2-3-14-15(26)9-24-28(14)13-6-4-12(21)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(8)6(7(9)10)11-12(3)2-4(13)14/h4-7,9,19H,2-3,8,10H2,1H3;3-6,8,14H,1-2,7H2;7H,2H2,1H3,(H,13,14)
• InChIKey: ZJOHIPNGABGDBO-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 140.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.67
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetic acid;2-[4-chloro-3-(difluoromethyl)-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?

The IUPAC name of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetic acid;2-[4-chloro-3-(difluoromethyl)-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 (CID 162138139) is 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetic acid;2-[4-chloro-3-(difluoromethyl)-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.

What is the SMILES notation for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetic acid;2-[4-chloro-3-(difluoromethyl)-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?

The canonical SMILES for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetic acid;2-[4-chloro-3-(difluoromethyl)-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 is Cc1c(Cl)c(C(F)F)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1c(Cl)c(C(F)F)nn1CC(=O)O.Fc1ccc(-n2ncc3c2CCCN3)cc1.

What is the InChIKey of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetic acid;2-[4-chloro-3-(difluoromethyl)-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?

The InChIKey is ZJOHIPNGABGDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O.C12H12FN3.C7H7ClF2N2O2/c1-11-17(20)18(19(22)23)25-27(11)10-16(29)26-8-2-3-14-15(26)9-24-28(14)13-6-4-12(21)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(8)6(7(9)10)11-12(3)2-4(13)14/h4-7,9,19H,2-3,8,10H2,1H3;3-6,8,14H,1-2,7H2;7H,2H2,1H3,(H,13,14).

What are the key properties of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetic acid;2-[4-chloro-3-(difluoromethyl)-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-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetic acid;2-[4-chloro-3-(difluoromethyl)-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 has a molecular weight of 865.67 g/mol, XLogP of 8.32, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetic acid;2-[4-chloro-3-(difluoromethyl)-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 is sourced from PubChem (CID 162138139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).