N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-ethoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide

C22H23ClFN3O2 — CID 25106834

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-ethoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCCOc1ccc(-n2nc(C)c(CC(=O)NCc3ccc(F)cc3Cl)c2C)cc1
InChIInChI=1S/C22H23ClFN3O2/c1-4-29-19-9-7-18(8-10-19)27-15(3)20(14(2)26-27)12-22(28)25-13-16-5-6-17(24)11-21(16)23/h5-11H,4,12-13H2,1-3H3,(H,25,28)
InChIKeyNFGBXYBPJWPTDC-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.54
Rot. Bonds7

About N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-ethoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide

N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-ethoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide (PubChem CID 25106834) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-ethoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-ethoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
PubChem CID25106834
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-ethoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCCOc1ccc(-n2nc(C)c(CC(=O)NCc3ccc(F)cc3Cl)c2C)cc1
InChIInChI=1S/C22H23ClFN3O2/c1-4-29-19-9-7-18(8-10-19)27-15(3)20(14(2)26-27)12-22(28)25-13-16-5-6-17(24)11-21(16)23/h5-11H,4,12-13H2,1-3H3,(H,25,28)
InChIKeyNFGBXYBPJWPTDC-UHFFFAOYSA-N
XLogP4.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-ethoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-ethoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide (CID 25106834) is N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-ethoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-ethoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-ethoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide is CCOc1ccc(-n2nc(C)c(CC(=O)NCc3ccc(F)cc3Cl)c2C)cc1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-ethoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The InChIKey is NFGBXYBPJWPTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c1-4-29-19-9-7-18(8-10-19)27-15(3)20(14(2)26-27)12-22(28)25-13-16-5-6-17(24)11-21(16)23/h5-11H,4,12-13H2,1-3H3,(H,25,28).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-ethoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide?
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-ethoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide has a molecular weight of 415.90 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-ethoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide is sourced from PubChem (CID 25106834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).