N-[2-(4-hydroxy-4-methylpentan-2-yl)thiophen-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C16H20F3N3O2S — CID 139596681

IUPACN-[2-(4-hydroxy-4-methylpentan-2-yl)thiophen-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(CC(C)(C)O)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C16H20F3N3O2S/c1-9(7-15(2,3)24)12-11(5-6-25-12)20-14(23)10-8-22(4)21-13(10)16(17,18)19/h5-6,8-9,24H,7H2,1-4H3,(H,20,23)
InChIKeyPTOONGKKGPZDRB-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.02
Rot. Bonds5

About N-[2-(4-hydroxy-4-methylpentan-2-yl)thiophen-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(4-hydroxy-4-methylpentan-2-yl)thiophen-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 139596681) has the molecular formula C16H20F3N3O2S and a molecular weight of 375.42 g/mol. Its IUPAC name is N-[2-(4-hydroxy-4-methylpentan-2-yl)thiophen-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxy-4-methylpentan-2-yl)thiophen-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID139596681
Molecular FormulaC16H20F3N3O2S
Molecular Weight375.42 g/mol
Exact Mass375.12
IUPAC NameN-[2-(4-hydroxy-4-methylpentan-2-yl)thiophen-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(CC(C)(C)O)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C16H20F3N3O2S/c1-9(7-15(2,3)24)12-11(5-6-25-12)20-14(23)10-8-22(4)21-13(10)16(17,18)19/h5-6,8-9,24H,7H2,1-4H3,(H,20,23)
InChIKeyPTOONGKKGPZDRB-UHFFFAOYSA-N
XLogP4.02
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxy-4-methylpentan-2-yl)thiophen-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(4-hydroxy-4-methylpentan-2-yl)thiophen-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 139596681) is N-[2-(4-hydroxy-4-methylpentan-2-yl)thiophen-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxy-4-methylpentan-2-yl)thiophen-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(4-hydroxy-4-methylpentan-2-yl)thiophen-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CC(CC(C)(C)O)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F.
What is the InChIKey of N-[2-(4-hydroxy-4-methylpentan-2-yl)thiophen-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PTOONGKKGPZDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O2S/c1-9(7-15(2,3)24)12-11(5-6-25-12)20-14(23)10-8-22(4)21-13(10)16(17,18)19/h5-6,8-9,24H,7H2,1-4H3,(H,20,23).
What are the key properties of N-[2-(4-hydroxy-4-methylpentan-2-yl)thiophen-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-(4-hydroxy-4-methylpentan-2-yl)thiophen-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 375.42 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxy-4-methylpentan-2-yl)thiophen-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 139596681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).