N-[2-[(2,4-dimethylphenyl)methoxymethyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C22H22F3N3O2 — CID 22980791

IUPACN-[2-[(2,4-dimethylphenyl)methoxymethyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(COCc2ccccc2NC(=O)c2cn(C)nc2C(F)(F)F)c(C)c1
InChIInChI=1S/C22H22F3N3O2/c1-14-8-9-16(15(2)10-14)12-30-13-17-6-4-5-7-19(17)26-21(29)18-11-28(3)27-20(18)22(23,24)25/h4-11H,12-13H2,1-3H3,(H,26,29)
InChIKeyURWUHJAPNQLRKK-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.02
Rot. Bonds6

About N-[2-[(2,4-dimethylphenyl)methoxymethyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-[(2,4-dimethylphenyl)methoxymethyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 22980791) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[2-[(2,4-dimethylphenyl)methoxymethyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,4-dimethylphenyl)methoxymethyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID22980791
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC NameN-[2-[(2,4-dimethylphenyl)methoxymethyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(COCc2ccccc2NC(=O)c2cn(C)nc2C(F)(F)F)c(C)c1
InChIInChI=1S/C22H22F3N3O2/c1-14-8-9-16(15(2)10-14)12-30-13-17-6-4-5-7-19(17)26-21(29)18-11-28(3)27-20(18)22(23,24)25/h4-11H,12-13H2,1-3H3,(H,26,29)
InChIKeyURWUHJAPNQLRKK-UHFFFAOYSA-N
XLogP5.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dimethylphenyl)methoxymethyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-[(2,4-dimethylphenyl)methoxymethyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 22980791) is N-[2-[(2,4-dimethylphenyl)methoxymethyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2,4-dimethylphenyl)methoxymethyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(2,4-dimethylphenyl)methoxymethyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc(COCc2ccccc2NC(=O)c2cn(C)nc2C(F)(F)F)c(C)c1.
What is the InChIKey of N-[2-[(2,4-dimethylphenyl)methoxymethyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is URWUHJAPNQLRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-14-8-9-16(15(2)10-14)12-30-13-17-6-4-5-7-19(17)26-21(29)18-11-28(3)27-20(18)22(23,24)25/h4-11H,12-13H2,1-3H3,(H,26,29).
What are the key properties of N-[2-[(2,4-dimethylphenyl)methoxymethyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-[(2,4-dimethylphenyl)methoxymethyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dimethylphenyl)methoxymethyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 22980791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).