2-chloroacetyl chloride;2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride

C33H38Cl6F2N6O2 — CID 160816920

About 2-chloroacetyl chloride;2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride

2-chloroacetyl chloride;2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride (PubChem CID 160816920) has the molecular formula C33H38Cl6F2N6O2 and a molecular weight of 801.42 g/mol. Its IUPAC name is 2-chloroacetyl chloride;2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride.

Molecular Properties

• Compound Name: 2-chloroacetyl chloride;2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride
• PubChem CID: 160816920
• Molecular Formula: C33H38Cl6F2N6O2
• Molecular Weight: 801.42 g/mol
• Exact Mass: 798.12
• IUPAC Name: 2-chloroacetyl chloride;2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride
• SMILES: C.Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CCl)C2.Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCNC2.Cl.O=C(Cl)CCl
• InChI: InChI=1S/C16H16Cl2FN3O.C14H15ClFN3.C2H2Cl2O.CH4.ClH/c1-10-13-4-5-21(16(23)7-17)9-15(13)22(20-10)8-11-2-3-12(18)6-14(11)19;1-9-12-4-5-17-7-14(12)19(18-9)8-10-2-3-11(15)6-13(10)16;3-1-2(4)5;;/h2-3,6H,4-5,7-9H2,1H3;2-3,6,17H,4-5,7-8H2,1H3;1H2;1H4;1H
• InChIKey: MUBXTYFVXQFBSA-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 85.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.42
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride?

The IUPAC name of 2-chloroacetyl chloride;2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride (CID 160816920) is 2-chloroacetyl chloride;2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride.

What is the SMILES notation for 2-chloroacetyl chloride;2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride?

The canonical SMILES for 2-chloroacetyl chloride;2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride is C.Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CCl)C2.Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCNC2.Cl.O=C(Cl)CCl.

What is the InChIKey of 2-chloroacetyl chloride;2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride?

The InChIKey is MUBXTYFVXQFBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FN3O.C14H15ClFN3.C2H2Cl2O.CH4.ClH/c1-10-13-4-5-21(16(23)7-17)9-15(13)22(20-10)8-11-2-3-12(18)6-14(11)19;1-9-12-4-5-17-7-14(12)19(18-9)8-10-2-3-11(15)6-13(10)16;3-1-2(4)5;;/h2-3,6H,4-5,7-9H2,1H3;2-3,6,17H,4-5,7-8H2,1H3;1H2;1H4;1H.

What are the key properties of 2-chloroacetyl chloride;2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride?

2-chloroacetyl chloride;2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride has a molecular weight of 801.42 g/mol, XLogP of 7.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroacetyl chloride;2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride is sourced from PubChem (CID 160816920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).