1-ethyl-N-(2-hydroxy-2-thiophen-2-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C14H16F3N3O2S — CID 111441949

IUPAC1-ethyl-N-(2-hydroxy-2-thiophen-2-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCn1ncc(C(=O)NCC(C)(O)c2cccs2)c1C(F)(F)F
InChIInChI=1S/C14H16F3N3O2S/c1-3-20-11(14(15,16)17)9(7-19-20)12(21)18-8-13(2,22)10-5-4-6-23-10/h4-7,22H,3,8H2,1-2H3,(H,18,21)
InChIKeyHKKQFTZESVLVPS-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.62
Rot. Bonds5

About 1-ethyl-N-(2-hydroxy-2-thiophen-2-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-ethyl-N-(2-hydroxy-2-thiophen-2-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 111441949) has the molecular formula C14H16F3N3O2S and a molecular weight of 347.36 g/mol. Its IUPAC name is 1-ethyl-N-(2-hydroxy-2-thiophen-2-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(2-hydroxy-2-thiophen-2-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID111441949
Molecular FormulaC14H16F3N3O2S
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC Name1-ethyl-N-(2-hydroxy-2-thiophen-2-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCn1ncc(C(=O)NCC(C)(O)c2cccs2)c1C(F)(F)F
InChIInChI=1S/C14H16F3N3O2S/c1-3-20-11(14(15,16)17)9(7-19-20)12(21)18-8-13(2,22)10-5-4-6-23-10/h4-7,22H,3,8H2,1-2H3,(H,18,21)
InChIKeyHKKQFTZESVLVPS-UHFFFAOYSA-N
XLogP2.62
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(2-hydroxy-2-thiophen-2-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-ethyl-N-(2-hydroxy-2-thiophen-2-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 111441949) is 1-ethyl-N-(2-hydroxy-2-thiophen-2-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-ethyl-N-(2-hydroxy-2-thiophen-2-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-ethyl-N-(2-hydroxy-2-thiophen-2-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CCn1ncc(C(=O)NCC(C)(O)c2cccs2)c1C(F)(F)F.
What is the InChIKey of 1-ethyl-N-(2-hydroxy-2-thiophen-2-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is HKKQFTZESVLVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2S/c1-3-20-11(14(15,16)17)9(7-19-20)12(21)18-8-13(2,22)10-5-4-6-23-10/h4-7,22H,3,8H2,1-2H3,(H,18,21).
What are the key properties of 1-ethyl-N-(2-hydroxy-2-thiophen-2-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-ethyl-N-(2-hydroxy-2-thiophen-2-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 347.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(2-hydroxy-2-thiophen-2-ylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 111441949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).