methyl 2-[(2-methylphenyl)methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate

C23H22F3N3O3 — CID 47072639

IUPACmethyl 2-[(2-methylphenyl)methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1C)C(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C23H22F3N3O3/c1-15-7-4-5-8-17(15)13-28(14-21(30)32-3)22(31)20-12-27-29(16(20)2)19-10-6-9-18(11-19)23(24,25)26/h4-12H,13-14H2,1-3H3
InChIKeyDQLXGLHHAQQPBG-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.32
Rot. Bonds6

About methyl 2-[(2-methylphenyl)methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate

methyl 2-[(2-methylphenyl)methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate (PubChem CID 47072639) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is methyl 2-[(2-methylphenyl)methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-methylphenyl)methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
PubChem CID47072639
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Namemethyl 2-[(2-methylphenyl)methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1C)C(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C23H22F3N3O3/c1-15-7-4-5-8-17(15)13-28(14-21(30)32-3)22(31)20-12-27-29(16(20)2)19-10-6-9-18(11-19)23(24,25)26/h4-12H,13-14H2,1-3H3
InChIKeyDQLXGLHHAQQPBG-UHFFFAOYSA-N
XLogP4.32
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 71908614
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 55656252
N-ethyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51335286
N-[(4-fluorophenyl)methyl]-N,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 30766739
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55512862
N-ethyl-5-methyl-N-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55513631
N-[[4-(dimethylamino)phenyl]methyl]-N,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 30767127
N-cyclohexyl-N-cyclopropyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 47024593
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
N-(2,6-diethylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 46514572
N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 119384459
N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;hydrochloride
CID 119384458

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylphenyl)methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[(2-methylphenyl)methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate (CID 47072639) is methyl 2-[(2-methylphenyl)methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[(2-methylphenyl)methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[(2-methylphenyl)methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate is COC(=O)CN(Cc1ccccc1C)C(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of methyl 2-[(2-methylphenyl)methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate?
The InChIKey is DQLXGLHHAQQPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-15-7-4-5-8-17(15)13-28(14-21(30)32-3)22(31)20-12-27-29(16(20)2)19-10-6-9-18(11-19)23(24,25)26/h4-12H,13-14H2,1-3H3.
What are the key properties of methyl 2-[(2-methylphenyl)methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate?
methyl 2-[(2-methylphenyl)methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate has a molecular weight of 445.44 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylphenyl)methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate is sourced from PubChem (CID 47072639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).