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

C13H9F6N3O — CID 19346859

IUPAC2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
SMILESO=C(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)C(F)(F)F
InChIInChI=1S/C13H9F6N3O/c14-12(15,16)9-3-1-2-8(4-9)6-22-7-10(5-20-22)21-11(23)13(17,18)19/h1-5,7H,6H2,(H,21,23)
InChIKeyDZTHWNNQMUBNEK-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.45
Rot. Bonds3

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

2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide (PubChem CID 19346859) has the molecular formula C13H9F6N3O and a molecular weight of 337.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
PubChem CID19346859
Molecular FormulaC13H9F6N3O
Molecular Weight337.22 g/mol
Exact Mass337.06
IUPAC Name2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
SMILESO=C(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)C(F)(F)F
InChIInChI=1S/C13H9F6N3O/c14-12(15,16)9-3-1-2-8(4-9)6-22-7-10(5-20-22)21-11(23)13(17,18)19/h1-5,7H,6H2,(H,21,23)
InChIKeyDZTHWNNQMUBNEK-UHFFFAOYSA-N
XLogP3.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloropyrazol-1-yl)-2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19346927
4-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346964
4-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346921
4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19262047
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447957
2,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346909
2,4-dichloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346965
4-chloro-1-ethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19263426
3-(3-methylpyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19555897
4-bromo-1-ethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19267436
1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344336
2-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 56725314

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide (CID 19346859) is 2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide is O=C(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide?
The InChIKey is DZTHWNNQMUBNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6N3O/c14-12(15,16)9-3-1-2-8(4-9)6-22-7-10(5-20-22)21-11(23)13(17,18)19/h1-5,7H,6H2,(H,21,23).
What are the key properties of 2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide?
2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide has a molecular weight of 337.22 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 19346859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).