N-(3-chloro-4-methoxyphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]propanamide

C23H26ClFN4O2 — CID 56571154

IUPACN-(3-chloro-4-methoxyphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]propanamide
SMILESCOc1ccc(NC(=O)C(C)N(C)CCCc2cc(-c3ccc(F)cc3)n[nH]2)cc1Cl
InChIInChI=1S/C23H26ClFN4O2/c1-15(23(30)26-18-10-11-22(31-3)20(24)13-18)29(2)12-4-5-19-14-21(28-27-19)16-6-8-17(25)9-7-16/h6-11,13-15H,4-5,12H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyARMCFLFBLUMLBW-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.77
Rot. Bonds9

About N-(3-chloro-4-methoxyphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]propanamide

N-(3-chloro-4-methoxyphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]propanamide (PubChem CID 56571154) has the molecular formula C23H26ClFN4O2 and a molecular weight of 444.94 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]propanamide
PubChem CID56571154
Molecular FormulaC23H26ClFN4O2
Molecular Weight444.94 g/mol
Exact Mass444.17
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]propanamide
SMILESCOc1ccc(NC(=O)C(C)N(C)CCCc2cc(-c3ccc(F)cc3)n[nH]2)cc1Cl
InChIInChI=1S/C23H26ClFN4O2/c1-15(23(30)26-18-10-11-22(31-3)20(24)13-18)29(2)12-4-5-19-14-21(28-27-19)16-6-8-17(25)9-7-16/h6-11,13-15H,4-5,12H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyARMCFLFBLUMLBW-UHFFFAOYSA-N
XLogP4.77
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]propanamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]propanamide (CID 56571154) is N-(3-chloro-4-methoxyphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]propanamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]propanamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]propanamide is COc1ccc(NC(=O)C(C)N(C)CCCc2cc(-c3ccc(F)cc3)n[nH]2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]propanamide?
The InChIKey is ARMCFLFBLUMLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O2/c1-15(23(30)26-18-10-11-22(31-3)20(24)13-18)29(2)12-4-5-19-14-21(28-27-19)16-6-8-17(25)9-7-16/h6-11,13-15H,4-5,12H2,1-3H3,(H,26,30)(H,27,28).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]propanamide?
N-(3-chloro-4-methoxyphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]propanamide has a molecular weight of 444.94 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]propanamide is sourced from PubChem (CID 56571154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).