2-chlorobenzoyl chloride;(2-chlorophenyl)-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-1-yl]methanone;N,N-diethylethanamine;2-[5-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-yl]pyridine;methane

C53H54Cl3F2N7O2 — CID 161227063

IUPAC2-chlorobenzoyl chloride;(2-chlorophenyl)-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-1-yl]methanone;N,N-diethylethanamine;2-[5-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-yl]pyridine;methane
SMILESC.CCN(CC)CC.Fc1ccc(CCc2cc(-c3ccccn3)n[nH]2)cc1.O=C(Cl)c1ccccc1Cl.O=C(c1ccccc1Cl)n1nc(-c2ccccn2)cc1CCc1ccc(F)cc1
InChIInChI=1S/C23H17ClFN3O.C16H14FN3.C7H4Cl2O.C6H15N.CH4/c24-20-6-2-1-5-19(20)23(29)28-18(13-10-16-8-11-17(25)12-9-16)15-22(27-28)21-7-3-4-14-26-21;17-13-7-4-12(5-8-13)6-9-14-11-16(20-19-14)15-3-1-2-10-18-15;8-6-4-2-1-3-5(6)7(9)10;1-4-7(5-2)6-3;/h1-9,11-12,14-15H,10,13H2;1-5,7-8,10-11H,6,9H2,(H,19,20);1-4H;4-6H2,1-3H3;1H4
InChIKeyUYGPBKXHAXAKRN-UHFFFAOYSA-N
MW965.42 g/mol
LogP13.31
Rot. Bonds13

About 2-chlorobenzoyl chloride;(2-chlorophenyl)-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-1-yl]methanone;N,N-diethylethanamine;2-[5-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-yl]pyridine;methane

2-chlorobenzoyl chloride;(2-chlorophenyl)-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-1-yl]methanone;N,N-diethylethanamine;2-[5-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-yl]pyridine;methane (PubChem CID 161227063) has the molecular formula C53H54Cl3F2N7O2 and a molecular weight of 965.42 g/mol. Its IUPAC name is 2-chlorobenzoyl chloride;(2-chlorophenyl)-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-1-yl]methanone;N,N-diethylethanamine;2-[5-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-yl]pyridine;methane.

Molecular Properties

Compound Name2-chlorobenzoyl chloride;(2-chlorophenyl)-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-1-yl]methanone;N,N-diethylethanamine;2-[5-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-yl]pyridine;methane
PubChem CID161227063
Molecular FormulaC53H54Cl3F2N7O2
Molecular Weight965.42 g/mol
Exact Mass963.34
IUPAC Name2-chlorobenzoyl chloride;(2-chlorophenyl)-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-1-yl]methanone;N,N-diethylethanamine;2-[5-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-yl]pyridine;methane
SMILESC.CCN(CC)CC.Fc1ccc(CCc2cc(-c3ccccn3)n[nH]2)cc1.O=C(Cl)c1ccccc1Cl.O=C(c1ccccc1Cl)n1nc(-c2ccccn2)cc1CCc1ccc(F)cc1
InChIInChI=1S/C23H17ClFN3O.C16H14FN3.C7H4Cl2O.C6H15N.CH4/c24-20-6-2-1-5-19(20)23(29)28-18(13-10-16-8-11-17(25)12-9-16)15-22(27-28)21-7-3-4-14-26-21;17-13-7-4-12(5-8-13)6-9-14-11-16(20-19-14)15-3-1-2-10-18-15;8-6-4-2-1-3-5(6)7(9)10;1-4-7(5-2)6-3;/h1-9,11-12,14-15H,10,13H2;1-5,7-8,10-11H,6,9H2,(H,19,20);1-4H;4-6H2,1-3H3;1H4
InChIKeyUYGPBKXHAXAKRN-UHFFFAOYSA-N
XLogP13.31
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.42
LogP ≤ 513.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-chlorobenzoyl chloride;(2-chlorophenyl)-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-1-yl]methanone;N,N-diethylethanamine;2-[5-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-yl]pyridine;methane with MolForge

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Related Compounds

N,N-diethylethanamine;2-[5-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-yl]pyridine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-1-yl]propan-1-one;methane;propanoyl chloride
CID 159356657
N,N-diethylethanamine;2,2-dimethylpropanoyl chloride;3-[5-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-yl]pyridine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-3-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one;methane
CID 160827179
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]methanone
CID 142770594
2-ethyl-3-oxo-6-pyridin-2-ylpyridazine-4-carbonyl chloride
CID 82445374
(3S,5S)-5-tert-butyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 166268053
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-4-yl-1,2,4-triazol-1-yl]methanone
CID 142770542
(2-fluorophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 50799893
2-(5-ethyl-1H-pyrazol-3-yl)pyridine;palladium;prop-1-ene;tetrafluoroborate
CID 134991737
[(1R)-1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
CID 51495389
2-(4-chlorophenyl)-1-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone
CID 50799767
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 32761996
2-[1-(azetidin-3-yl)-5-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyridine
CID 141198885

Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzoyl chloride;(2-chlorophenyl)-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-1-yl]methanone;N,N-diethylethanamine;2-[5-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-yl]pyridine;methane?
The IUPAC name of 2-chlorobenzoyl chloride;(2-chlorophenyl)-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-1-yl]methanone;N,N-diethylethanamine;2-[5-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-yl]pyridine;methane (CID 161227063) is 2-chlorobenzoyl chloride;(2-chlorophenyl)-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-1-yl]methanone;N,N-diethylethanamine;2-[5-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-yl]pyridine;methane.
What is the SMILES notation for 2-chlorobenzoyl chloride;(2-chlorophenyl)-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-1-yl]methanone;N,N-diethylethanamine;2-[5-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-yl]pyridine;methane?
The canonical SMILES for 2-chlorobenzoyl chloride;(2-chlorophenyl)-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-1-yl]methanone;N,N-diethylethanamine;2-[5-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-yl]pyridine;methane is C.CCN(CC)CC.Fc1ccc(CCc2cc(-c3ccccn3)n[nH]2)cc1.O=C(Cl)c1ccccc1Cl.O=C(c1ccccc1Cl)n1nc(-c2ccccn2)cc1CCc1ccc(F)cc1.
What is the InChIKey of 2-chlorobenzoyl chloride;(2-chlorophenyl)-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-1-yl]methanone;N,N-diethylethanamine;2-[5-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-yl]pyridine;methane?
The InChIKey is UYGPBKXHAXAKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O.C16H14FN3.C7H4Cl2O.C6H15N.CH4/c24-20-6-2-1-5-19(20)23(29)28-18(13-10-16-8-11-17(25)12-9-16)15-22(27-28)21-7-3-4-14-26-21;17-13-7-4-12(5-8-13)6-9-14-11-16(20-19-14)15-3-1-2-10-18-15;8-6-4-2-1-3-5(6)7(9)10;1-4-7(5-2)6-3;/h1-9,11-12,14-15H,10,13H2;1-5,7-8,10-11H,6,9H2,(H,19,20);1-4H;4-6H2,1-3H3;1H4.
What are the key properties of 2-chlorobenzoyl chloride;(2-chlorophenyl)-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-1-yl]methanone;N,N-diethylethanamine;2-[5-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-yl]pyridine;methane?
2-chlorobenzoyl chloride;(2-chlorophenyl)-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-1-yl]methanone;N,N-diethylethanamine;2-[5-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-yl]pyridine;methane has a molecular weight of 965.42 g/mol, XLogP of 13.31, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzoyl chloride;(2-chlorophenyl)-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-1-yl]methanone;N,N-diethylethanamine;2-[5-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-yl]pyridine;methane is sourced from PubChem (CID 161227063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).