N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenecarbothioamide

About N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenecarbothioamide

N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 162676902) has the molecular formula C24H32F3N3O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name	N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID	162676902
Molecular Formula	C24H32F3N3O3S
Molecular Weight	499.60 g/mol
Exact Mass	499.21
IUPAC Name	N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenecarbothioamide
SMILES	CC(C)(O)COc1ccc(C(F)(F)F)cc1C(=S)Nc1cc(C(C)(C)C)nn1C[C@H]1CCCO1
InChI	InChI=1S/C24H32F3N3O3S/c1-22(2,3)19-12-20(30(29-19)13-16-7-6-10-32-16)28-21(34)17-11-15(24(25,26)27)8-9-18(17)33-14-23(4,5)31/h8-9,11-12,16,31H,6-7,10,13-14H2,1-5H3,(H,28,34)/t16-/m1/s1
InChIKey	HDTVHLZBUVVANV-MRXNPFEDSA-N
XLogP	5.32
TPSA	68.54 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenecarbothioamide?

The IUPAC name of N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenecarbothioamide (CID 162676902) is N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenecarbothioamide.

What is the SMILES notation for N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenecarbothioamide?

The canonical SMILES for N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenecarbothioamide is CC(C)(O)COc1ccc(C(F)(F)F)cc1C(=S)Nc1cc(C(C)(C)C)nn1C[C@H]1CCCO1.

What is the InChIKey of N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenecarbothioamide?

The InChIKey is HDTVHLZBUVVANV-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H32F3N3O3S/c1-22(2,3)19-12-20(30(29-19)13-16-7-6-10-32-16)28-21(34)17-11-15(24(25,26)27)8-9-18(17)33-14-23(4,5)31/h8-9,11-12,16,31H,6-7,10,13-14H2,1-5H3,(H,28,34)/t16-/m1/s1.

What are the key properties of N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenecarbothioamide?

N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 499.60 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 162676902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).