4-[(2-chlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide

C26H23ClFN3O2 — CID 999529

IUPAC4-[(2-chlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1ccc(COc2ccccc2Cl)cc1
InChIInChI=1S/C26H23ClFN3O2/c1-17-25(18(2)31(30-17)15-20-6-5-7-22(28)14-20)29-26(32)21-12-10-19(11-13-21)16-33-24-9-4-3-8-23(24)27/h3-14H,15-16H2,1-2H3,(H,29,32)
InChIKeyZSZNIKJSNBBBEG-UHFFFAOYSA-N
MW463.94 g/mol
LogP6.17
Rot. Bonds7

About 4-[(2-chlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide

4-[(2-chlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (PubChem CID 999529) has the molecular formula C26H23ClFN3O2 and a molecular weight of 463.94 g/mol. Its IUPAC name is 4-[(2-chlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-[(2-chlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
PubChem CID999529
Molecular FormulaC26H23ClFN3O2
Molecular Weight463.94 g/mol
Exact Mass463.15
IUPAC Name4-[(2-chlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1ccc(COc2ccccc2Cl)cc1
InChIInChI=1S/C26H23ClFN3O2/c1-17-25(18(2)31(30-17)15-20-6-5-7-22(28)14-20)29-26(32)21-12-10-19(11-13-21)16-33-24-9-4-3-8-23(24)27/h3-14H,15-16H2,1-2H3,(H,29,32)
InChIKeyZSZNIKJSNBBBEG-UHFFFAOYSA-N
XLogP6.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The IUPAC name of 4-[(2-chlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (CID 999529) is 4-[(2-chlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.
What is the SMILES notation for 4-[(2-chlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The canonical SMILES for 4-[(2-chlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1ccc(COc2ccccc2Cl)cc1.
What is the InChIKey of 4-[(2-chlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The InChIKey is ZSZNIKJSNBBBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O2/c1-17-25(18(2)31(30-17)15-20-6-5-7-22(28)14-20)29-26(32)21-12-10-19(11-13-21)16-33-24-9-4-3-8-23(24)27/h3-14H,15-16H2,1-2H3,(H,29,32).
What are the key properties of 4-[(2-chlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
4-[(2-chlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide has a molecular weight of 463.94 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is sourced from PubChem (CID 999529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).