N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-(trifluoromethoxy)benzamide

C18H16F3N3O2S — CID 121169854

IUPACN-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-(trifluoromethoxy)benzamide
SMILESCc1cc(-c2cccs2)nn1CCNC(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H16F3N3O2S/c1-12-10-15(16-6-3-9-27-16)23-24(12)8-7-22-17(25)13-4-2-5-14(11-13)26-18(19,20)21/h2-6,9-11H,7-8H2,1H3,(H,22,25)
InChIKeyCMUHRVQAFGCQFO-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.25
Rot. Bonds6

About N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-(trifluoromethoxy)benzamide

N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-(trifluoromethoxy)benzamide (PubChem CID 121169854) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-(trifluoromethoxy)benzamide
PubChem CID121169854
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC NameN-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-(trifluoromethoxy)benzamide
SMILESCc1cc(-c2cccs2)nn1CCNC(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H16F3N3O2S/c1-12-10-15(16-6-3-9-27-16)23-24(12)8-7-22-17(25)13-4-2-5-14(11-13)26-18(19,20)21/h2-6,9-11H,7-8H2,1H3,(H,22,25)
InChIKeyCMUHRVQAFGCQFO-UHFFFAOYSA-N
XLogP4.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-(trifluoromethoxy)benzamide (CID 121169854) is N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-(trifluoromethoxy)benzamide is Cc1cc(-c2cccs2)nn1CCNC(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is CMUHRVQAFGCQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-12-10-15(16-6-3-9-27-16)23-24(12)8-7-22-17(25)13-4-2-5-14(11-13)26-18(19,20)21/h2-6,9-11H,7-8H2,1H3,(H,22,25).
What are the key properties of N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-(trifluoromethoxy)benzamide?
N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 395.41 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 121169854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).