3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide

C25H21ClFN3O2 — CID 19336496

IUPAC3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1cc(Cl)ccc1OCc1cccc(C(=O)Nc2cnn(Cc3cccc(F)c3)c2)c1
InChIInChI=1S/C25H21ClFN3O2/c1-17-10-21(26)8-9-24(17)32-16-19-5-2-6-20(11-19)25(31)29-23-13-28-30(15-23)14-18-4-3-7-22(27)12-18/h2-13,15H,14,16H2,1H3,(H,29,31)
InChIKeyRFKUFBQAGHJEFD-UHFFFAOYSA-N
MW449.91 g/mol
LogP5.86
Rot. Bonds7

About 3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide

3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19336496) has the molecular formula C25H21ClFN3O2 and a molecular weight of 449.91 g/mol. Its IUPAC name is 3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
PubChem CID19336496
Molecular FormulaC25H21ClFN3O2
Molecular Weight449.91 g/mol
Exact Mass449.13
IUPAC Name3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1cc(Cl)ccc1OCc1cccc(C(=O)Nc2cnn(Cc3cccc(F)c3)c2)c1
InChIInChI=1S/C25H21ClFN3O2/c1-17-10-21(26)8-9-24(17)32-16-19-5-2-6-20(11-19)25(31)29-23-13-28-30(15-23)14-18-4-3-7-22(27)12-18/h2-13,15H,14,16H2,1H3,(H,29,31)
InChIKeyRFKUFBQAGHJEFD-UHFFFAOYSA-N
XLogP5.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338287
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide
CID 19336058
3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19395606
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19407715
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19407721
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
CID 19404020
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19336423
3-[(2,4-dichlorophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19399869
3,4-diethoxy-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19336383
3-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19400071
3-[(2,4-dichlorophenoxy)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 19340300
3-[(2,4-dimethylphenoxy)methyl]-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19411053

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide (CID 19336496) is 3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide is Cc1cc(Cl)ccc1OCc1cccc(C(=O)Nc2cnn(Cc3cccc(F)c3)c2)c1.
What is the InChIKey of 3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide?
The InChIKey is RFKUFBQAGHJEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2/c1-17-10-21(26)8-9-24(17)32-16-19-5-2-6-20(11-19)25(31)29-23-13-28-30(15-23)14-18-4-3-7-22(27)12-18/h2-13,15H,14,16H2,1H3,(H,29,31).
What are the key properties of 3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide?
3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 449.91 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19336496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).