4-[3-(2-imidazol-1-ylethoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C17H16F3N5O2 — CID 167857140

IUPAC4-[3-(2-imidazol-1-ylethoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(-c2cccc(OCCn3ccnc3)c2)c1C(N)=O
InChIInChI=1S/C17H16F3N5O2/c1-24-14(16(21)26)13(15(23-24)17(18,19)20)11-3-2-4-12(9-11)27-8-7-25-6-5-22-10-25/h2-6,9-10H,7-8H2,1H3,(H2,21,26)
InChIKeyGWJUGWMMYGZHDE-UHFFFAOYSA-N
MW379.34 g/mol
LogP2.48
Rot. Bonds6

About 4-[3-(2-imidazol-1-ylethoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

4-[3-(2-imidazol-1-ylethoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 167857140) has the molecular formula C17H16F3N5O2 and a molecular weight of 379.34 g/mol. Its IUPAC name is 4-[3-(2-imidazol-1-ylethoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[3-(2-imidazol-1-ylethoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID167857140
Molecular FormulaC17H16F3N5O2
Molecular Weight379.34 g/mol
Exact Mass379.13
IUPAC Name4-[3-(2-imidazol-1-ylethoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(-c2cccc(OCCn3ccnc3)c2)c1C(N)=O
InChIInChI=1S/C17H16F3N5O2/c1-24-14(16(21)26)13(15(23-24)17(18,19)20)11-3-2-4-12(9-11)27-8-7-25-6-5-22-10-25/h2-6,9-10H,7-8H2,1H3,(H2,21,26)
InChIKeyGWJUGWMMYGZHDE-UHFFFAOYSA-N
XLogP2.48
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-imidazol-1-ylethoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-[3-(2-imidazol-1-ylethoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 167857140) is 4-[3-(2-imidazol-1-ylethoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-[3-(2-imidazol-1-ylethoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-[3-(2-imidazol-1-ylethoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(-c2cccc(OCCn3ccnc3)c2)c1C(N)=O.
What is the InChIKey of 4-[3-(2-imidazol-1-ylethoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is GWJUGWMMYGZHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2/c1-24-14(16(21)26)13(15(23-24)17(18,19)20)11-3-2-4-12(9-11)27-8-7-25-6-5-22-10-25/h2-6,9-10H,7-8H2,1H3,(H2,21,26).
What are the key properties of 4-[3-(2-imidazol-1-ylethoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-[3-(2-imidazol-1-ylethoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 379.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-imidazol-1-ylethoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 167857140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).