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

C49H64ClF2N7O2 — CID 160827179

IUPACN,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
SMILESC.CC(C)(C)C(=O)Cl.CC(C)(C)C(=O)n1nc(-c2cccnc2)cc1CCc1ccc(F)cc1.CCN(CC)CC.Fc1ccc(CCc2cc(-c3cccnc3)n[nH]2)cc1
InChIInChI=1S/C21H22FN3O.C16H14FN3.C6H15N.C5H9ClO.CH4/c1-21(2,3)20(26)25-18(11-8-15-6-9-17(22)10-7-15)13-19(24-25)16-5-4-12-23-14-16;17-14-6-3-12(4-7-14)5-8-15-10-16(20-19-15)13-2-1-9-18-11-13;1-4-7(5-2)6-3;1-5(2,3)4(6)7;/h4-7,9-10,12-14H,8,11H2,1-3H3;1-4,6-7,9-11H,5,8H2,(H,19,20);4-6H2,1-3H3;1-3H3;1H4
InChIKeySGIHBHKIKNDUHE-UHFFFAOYSA-N
MW856.55 g/mol
LogP11.73
Rot. Bonds11

About 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

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 (PubChem CID 160827179) has the molecular formula C49H64ClF2N7O2 and a molecular weight of 856.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID160827179
Molecular FormulaC49H64ClF2N7O2
Molecular Weight856.55 g/mol
Exact Mass855.48
IUPAC NameN,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
SMILESC.CC(C)(C)C(=O)Cl.CC(C)(C)C(=O)n1nc(-c2cccnc2)cc1CCc1ccc(F)cc1.CCN(CC)CC.Fc1ccc(CCc2cc(-c3cccnc3)n[nH]2)cc1
InChIInChI=1S/C21H22FN3O.C16H14FN3.C6H15N.C5H9ClO.CH4/c1-21(2,3)20(26)25-18(11-8-15-6-9-17(22)10-7-15)13-19(24-25)16-5-4-12-23-14-16;17-14-6-3-12(4-7-14)5-8-15-10-16(20-19-15)13-2-1-9-18-11-13;1-4-7(5-2)6-3;1-5(2,3)4(6)7;/h4-7,9-10,12-14H,8,11H2,1-3H3;1-4,6-7,9-11H,5,8H2,(H,19,20);4-6H2,1-3H3;1-3H3;1H4
InChIKeySGIHBHKIKNDUHE-UHFFFAOYSA-N
XLogP11.73
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.55
LogP ≤ 511.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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
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
N,N-diethylethanamine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;3-[5-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine;propanoyl chloride
CID 158647129
3-[5-(methoxymethyl)-1H-pyrazol-3-yl]pyridine
CID 156512484
2-ethyl-2-[[(3-pyridin-3-yl-1H-pyrazol-5-yl)methylamino]methyl]butanoic acid
CID 122128934
1-pyridin-3-ylpentan-3-yl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 167855912
N-(4-ethylphenyl)-1-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
CID 53087608
3-[1-ethyl-5-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]benzonitrile
CID 69426394
1-[5-[(3,4-dimethoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
CID 6501128
5-fluoro-2-pyridin-3-ylbenzoyl chloride
CID 46315579
1-[5-(benzylamino)-3-pyridin-3-ylpyrazol-1-yl]ethanone
CID 67454284
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
CID 2979853

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(C)C(=O)Cl.CC(C)(C)C(=O)n1nc(-c2cccnc2)cc1CCc1ccc(F)cc1.CCN(CC)CC.Fc1ccc(CCc2cc(-c3cccnc3)n[nH]2)cc1.
What is the InChIKey of 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?
The InChIKey is SGIHBHKIKNDUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O.C16H14FN3.C6H15N.C5H9ClO.CH4/c1-21(2,3)20(26)25-18(11-8-15-6-9-17(22)10-7-15)13-19(24-25)16-5-4-12-23-14-16;17-14-6-3-12(4-7-14)5-8-15-10-16(20-19-15)13-2-1-9-18-11-13;1-4-7(5-2)6-3;1-5(2,3)4(6)7;/h4-7,9-10,12-14H,8,11H2,1-3H3;1-4,6-7,9-11H,5,8H2,(H,19,20);4-6H2,1-3H3;1-3H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 856.55 g/mol, XLogP of 11.73, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160827179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).