4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrazol-5-yl]-2-methylbenzamide

C20H17F4N3O — CID 56651044

IUPAC4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrazol-5-yl]-2-methylbenzamide
SMILESCc1cc(-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)nn2C)ccc1C(N)=O
InChIInChI=1S/C20H17F4N3O/c1-11-5-13(3-4-17(11)19(25)28)18-10-16(26-27(18)2)8-12-6-14(20(22,23)24)9-15(21)7-12/h3-7,9-10H,8H2,1-2H3,(H2,25,28)
InChIKeyDIWBGPZKWMTJDG-UHFFFAOYSA-N
MW391.37 g/mol
LogP4.24
Rot. Bonds4

About 4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrazol-5-yl]-2-methylbenzamide

4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrazol-5-yl]-2-methylbenzamide (PubChem CID 56651044) has the molecular formula C20H17F4N3O and a molecular weight of 391.37 g/mol. Its IUPAC name is 4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrazol-5-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrazol-5-yl]-2-methylbenzamide
PubChem CID56651044
Molecular FormulaC20H17F4N3O
Molecular Weight391.37 g/mol
Exact Mass391.13
IUPAC Name4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrazol-5-yl]-2-methylbenzamide
SMILESCc1cc(-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)nn2C)ccc1C(N)=O
InChIInChI=1S/C20H17F4N3O/c1-11-5-13(3-4-17(11)19(25)28)18-10-16(26-27(18)2)8-12-6-14(20(22,23)24)9-15(21)7-12/h3-7,9-10H,8H2,1-2H3,(H2,25,28)
InChIKeyDIWBGPZKWMTJDG-UHFFFAOYSA-N
XLogP4.24
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrazol-5-yl]-2-methylbenzamide?
The IUPAC name of 4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrazol-5-yl]-2-methylbenzamide (CID 56651044) is 4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrazol-5-yl]-2-methylbenzamide.
What is the SMILES notation for 4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrazol-5-yl]-2-methylbenzamide?
The canonical SMILES for 4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrazol-5-yl]-2-methylbenzamide is Cc1cc(-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)nn2C)ccc1C(N)=O.
What is the InChIKey of 4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrazol-5-yl]-2-methylbenzamide?
The InChIKey is DIWBGPZKWMTJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O/c1-11-5-13(3-4-17(11)19(25)28)18-10-16(26-27(18)2)8-12-6-14(20(22,23)24)9-15(21)7-12/h3-7,9-10H,8H2,1-2H3,(H2,25,28).
What are the key properties of 4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrazol-5-yl]-2-methylbenzamide?
4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrazol-5-yl]-2-methylbenzamide has a molecular weight of 391.37 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrazol-5-yl]-2-methylbenzamide is sourced from PubChem (CID 56651044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).