N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide

C26H23ClFN3O3 — CID 19401125

IUPACN-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
SMILESCCOc1ccc(OCc2cccc(C(=O)Nc3nn(Cc4cccc(F)c4)cc3Cl)c2)cc1
InChIInChI=1S/C26H23ClFN3O3/c1-2-33-22-9-11-23(12-10-22)34-17-19-6-3-7-20(13-19)26(32)29-25-24(27)16-31(30-25)15-18-5-4-8-21(28)14-18/h3-14,16H,2,15,17H2,1H3,(H,29,30,32)
InChIKeyNSBZTKBLJYVBSL-UHFFFAOYSA-N
MW479.94 g/mol
LogP5.95
Rot. Bonds9

About N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide

N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide (PubChem CID 19401125) has the molecular formula C26H23ClFN3O3 and a molecular weight of 479.94 g/mol. Its IUPAC name is N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
PubChem CID19401125
Molecular FormulaC26H23ClFN3O3
Molecular Weight479.94 g/mol
Exact Mass479.14
IUPAC NameN-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
SMILESCCOc1ccc(OCc2cccc(C(=O)Nc3nn(Cc4cccc(F)c4)cc3Cl)c2)cc1
InChIInChI=1S/C26H23ClFN3O3/c1-2-33-22-9-11-23(12-10-22)34-17-19-6-3-7-20(13-19)26(32)29-25-24(27)16-31(30-25)15-18-5-4-8-21(28)14-18/h3-14,16H,2,15,17H2,1H3,(H,29,30,32)
InChIKeyNSBZTKBLJYVBSL-UHFFFAOYSA-N
XLogP5.95
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.94
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19409118
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19401112
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19402779
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
CID 19402766
3-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19398662
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19394593
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19402777
3-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19409326
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzamide
CID 19402743
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-fluorobenzamide
CID 19409129
N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(2-methoxyphenoxy)methyl]benzamide
CID 19400684
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-ethoxybenzamide
CID 19407215

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide?
The IUPAC name of N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide (CID 19401125) is N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide.
What is the SMILES notation for N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide?
The canonical SMILES for N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide is CCOc1ccc(OCc2cccc(C(=O)Nc3nn(Cc4cccc(F)c4)cc3Cl)c2)cc1.
What is the InChIKey of N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide?
The InChIKey is NSBZTKBLJYVBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O3/c1-2-33-22-9-11-23(12-10-22)34-17-19-6-3-7-20(13-19)26(32)29-25-24(27)16-31(30-25)15-18-5-4-8-21(28)14-18/h3-14,16H,2,15,17H2,1H3,(H,29,30,32).
What are the key properties of N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide?
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide has a molecular weight of 479.94 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide is sourced from PubChem (CID 19401125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).