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

C45H56ClF2N7O2 — CID 159356657

IUPACN,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
SMILESC.CCC(=O)Cl.CCC(=O)n1nc(-c2ccccn2)cc1CCc1ccc(F)cc1.CCN(CC)CC.Fc1ccc(CCc2cc(-c3ccccn3)n[nH]2)cc1
InChIInChI=1S/C19H18FN3O.C16H14FN3.C6H15N.C3H5ClO.CH4/c1-2-19(24)23-16(11-8-14-6-9-15(20)10-7-14)13-18(22-23)17-5-3-4-12-21-17;17-13-7-4-12(5-8-13)6-9-14-11-16(20-19-14)15-3-1-2-10-18-15;1-4-7(5-2)6-3;1-2-3(4)5;/h3-7,9-10,12-13H,2,8,11H2,1H3;1-5,7-8,10-11H,6,9H2,(H,19,20);4-6H2,1-3H3;2H2,1H3;1H4
InChIKeyLHZWEXJSWWPNGI-UHFFFAOYSA-N
MW800.44 g/mol
LogP10.46
Rot. Bonds13

About 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

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 (PubChem CID 159356657) has the molecular formula C45H56ClF2N7O2 and a molecular weight of 800.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID159356657
Molecular FormulaC45H56ClF2N7O2
Molecular Weight800.44 g/mol
Exact Mass799.42
IUPAC NameN,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
SMILESC.CCC(=O)Cl.CCC(=O)n1nc(-c2ccccn2)cc1CCc1ccc(F)cc1.CCN(CC)CC.Fc1ccc(CCc2cc(-c3ccccn3)n[nH]2)cc1
InChIInChI=1S/C19H18FN3O.C16H14FN3.C6H15N.C3H5ClO.CH4/c1-2-19(24)23-16(11-8-14-6-9-15(20)10-7-14)13-18(22-23)17-5-3-4-12-21-17;17-13-7-4-12(5-8-13)6-9-14-11-16(20-19-14)15-3-1-2-10-18-15;1-4-7(5-2)6-3;1-2-3(4)5;/h3-7,9-10,12-13H,2,8,11H2,1H3;1-5,7-8,10-11H,6,9H2,(H,19,20);4-6H2,1-3H3;2H2,1H3;1H4
InChIKeyLHZWEXJSWWPNGI-UHFFFAOYSA-N
XLogP10.46
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.44
LogP ≤ 510.46
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-[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCC(=O)Cl.CCC(=O)n1nc(-c2ccccn2)cc1CCc1ccc(F)cc1.CCN(CC)CC.Fc1ccc(CCc2cc(-c3ccccn3)n[nH]2)cc1.
What is the InChIKey of 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?
The InChIKey is LHZWEXJSWWPNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O.C16H14FN3.C6H15N.C3H5ClO.CH4/c1-2-19(24)23-16(11-8-14-6-9-15(20)10-7-14)13-18(22-23)17-5-3-4-12-21-17;17-13-7-4-12(5-8-13)6-9-14-11-16(20-19-14)15-3-1-2-10-18-15;1-4-7(5-2)6-3;1-2-3(4)5;/h3-7,9-10,12-13H,2,8,11H2,1H3;1-5,7-8,10-11H,6,9H2,(H,19,20);4-6H2,1-3H3;2H2,1H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 800.44 g/mol, XLogP of 10.46, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159356657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).