N-[[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide

C20H18F3N3O4 — CID 156565669

IUPACN-[[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
SMILESCOc1ccc(OC)c(-c2cc(CNC(=O)c3ccccc3OC(F)(F)F)[nH]n2)c1
InChIInChI=1S/C20H18F3N3O4/c1-28-13-7-8-17(29-2)15(10-13)16-9-12(25-26-16)11-24-19(27)14-5-3-4-6-18(14)30-20(21,22)23/h3-10H,11H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyPERSJWWPZXOCKJ-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.92
Rot. Bonds7

About N-[[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide

N-[[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide (PubChem CID 156565669) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is N-[[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
PubChem CID156565669
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC NameN-[[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
SMILESCOc1ccc(OC)c(-c2cc(CNC(=O)c3ccccc3OC(F)(F)F)[nH]n2)c1
InChIInChI=1S/C20H18F3N3O4/c1-28-13-7-8-17(29-2)15(10-13)16-9-12(25-26-16)11-24-19(27)14-5-3-4-6-18(14)30-20(21,22)23/h3-10H,11H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyPERSJWWPZXOCKJ-UHFFFAOYSA-N
XLogP3.92
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide (CID 156565669) is N-[[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide is COc1ccc(OC)c(-c2cc(CNC(=O)c3ccccc3OC(F)(F)F)[nH]n2)c1.
What is the InChIKey of N-[[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The InChIKey is PERSJWWPZXOCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c1-28-13-7-8-17(29-2)15(10-13)16-9-12(25-26-16)11-24-19(27)14-5-3-4-6-18(14)30-20(21,22)23/h3-10H,11H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of N-[[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
N-[[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 421.38 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 156565669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).