N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-ethyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C15H18F3N3OS — CID 95595685

IUPACN-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-ethyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCn1ncc(C(=O)N[C@@H](C)c2cc(C)sc2C)c1C(F)(F)F
InChIInChI=1S/C15H18F3N3OS/c1-5-21-13(15(16,17)18)12(7-19-21)14(22)20-9(3)11-6-8(2)23-10(11)4/h6-7,9H,5H2,1-4H3,(H,20,22)/t9-/m0/s1
InChIKeyJLYFAYWPRCFGIX-VIFPVBQESA-N
MW345.39 g/mol
LogP4.09
Rot. Bonds4

About N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-ethyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-ethyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 95595685) has the molecular formula C15H18F3N3OS and a molecular weight of 345.39 g/mol. Its IUPAC name is N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-ethyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-ethyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID95595685
Molecular FormulaC15H18F3N3OS
Molecular Weight345.39 g/mol
Exact Mass345.11
IUPAC NameN-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-ethyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCn1ncc(C(=O)N[C@@H](C)c2cc(C)sc2C)c1C(F)(F)F
InChIInChI=1S/C15H18F3N3OS/c1-5-21-13(15(16,17)18)12(7-19-21)14(22)20-9(3)11-6-8(2)23-10(11)4/h6-7,9H,5H2,1-4H3,(H,20,22)/t9-/m0/s1
InChIKeyJLYFAYWPRCFGIX-VIFPVBQESA-N
XLogP4.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-ethyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-ethyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 95595685) is N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-ethyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-ethyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-ethyl-5-(trifluoromethyl)pyrazole-4-carboxamide is CCn1ncc(C(=O)N[C@@H](C)c2cc(C)sc2C)c1C(F)(F)F.
What is the InChIKey of N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-ethyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is JLYFAYWPRCFGIX-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18F3N3OS/c1-5-21-13(15(16,17)18)12(7-19-21)14(22)20-9(3)11-6-8(2)23-10(11)4/h6-7,9H,5H2,1-4H3,(H,20,22)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-ethyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-ethyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 345.39 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-ethyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 95595685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).