2-(4-chlorophenoxy)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide

C21H19ClF3N3O2 — CID 19394025

IUPAC2-(4-chlorophenoxy)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
SMILESCc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClF3N3O2/c1-13-20(26-19(29)12-30-18-8-6-17(22)7-9-18)14(2)28(27-13)11-15-4-3-5-16(10-15)21(23,24)25/h3-10H,11-12H2,1-2H3,(H,26,29)
InChIKeyKEHOPZMPCHBDJA-UHFFFAOYSA-N
MW437.85 g/mol
LogP5.24
Rot. Bonds6

About 2-(4-chlorophenoxy)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide

2-(4-chlorophenoxy)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide (PubChem CID 19394025) has the molecular formula C21H19ClF3N3O2 and a molecular weight of 437.85 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
PubChem CID19394025
Molecular FormulaC21H19ClF3N3O2
Molecular Weight437.85 g/mol
Exact Mass437.11
IUPAC Name2-(4-chlorophenoxy)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
SMILESCc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClF3N3O2/c1-13-20(26-19(29)12-30-18-8-6-17(22)7-9-18)14(2)28(27-13)11-15-4-3-5-16(10-15)21(23,24)25/h3-10H,11-12H2,1-2H3,(H,26,29)
InChIKeyKEHOPZMPCHBDJA-UHFFFAOYSA-N
XLogP5.24
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.85
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19268820
1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 17183398
3-(2,4-dichlorophenyl)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19510126
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19394132
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-methoxybenzamide
CID 19394052
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-naphthalen-2-yloxyacetamide
CID 19411746
1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-methylthiourea
CID 19344472
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19677064
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19394169
1-(4-chlorophenyl)sulfonyl-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]piperidine-4-carboxamide
CID 19394207
4-chloro-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
CID 19263444
3-[(4-chlorophenoxy)methyl]-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19345780

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide (CID 19394025) is 2-(4-chlorophenoxy)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide is Cc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide?
The InChIKey is KEHOPZMPCHBDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2/c1-13-20(26-19(29)12-30-18-8-6-17(22)7-9-18)14(2)28(27-13)11-15-4-3-5-16(10-15)21(23,24)25/h3-10H,11-12H2,1-2H3,(H,26,29).
What are the key properties of 2-(4-chlorophenoxy)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide?
2-(4-chlorophenoxy)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide has a molecular weight of 437.85 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 19394025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).