2-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide

C17H20F3N3O4 — CID 57440653

IUPAC2-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide
SMILESCOc1ccccc1NC(=O)C(=O)N1N=C(CC(C)C)CC1(O)C(F)(F)F
InChIInChI=1S/C17H20F3N3O4/c1-10(2)8-11-9-16(26,17(18,19)20)23(22-11)15(25)14(24)21-12-6-4-5-7-13(12)27-3/h4-7,10,26H,8-9H2,1-3H3,(H,21,24)
InChIKeyHYCRMNNPAJWJGN-UHFFFAOYSA-N
MW387.36 g/mol
LogP2.52
Rot. Bonds4

About 2-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide

2-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide (PubChem CID 57440653) has the molecular formula C17H20F3N3O4 and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide
PubChem CID57440653
Molecular FormulaC17H20F3N3O4
Molecular Weight387.36 g/mol
Exact Mass387.14
IUPAC Name2-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide
SMILESCOc1ccccc1NC(=O)C(=O)N1N=C(CC(C)C)CC1(O)C(F)(F)F
InChIInChI=1S/C17H20F3N3O4/c1-10(2)8-11-9-16(26,17(18,19)20)23(22-11)15(25)14(24)21-12-6-4-5-7-13(12)27-3/h4-7,10,26H,8-9H2,1-3H3,(H,21,24)
InChIKeyHYCRMNNPAJWJGN-UHFFFAOYSA-N
XLogP2.52
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide?
The IUPAC name of 2-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide (CID 57440653) is 2-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide?
The canonical SMILES for 2-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide is COc1ccccc1NC(=O)C(=O)N1N=C(CC(C)C)CC1(O)C(F)(F)F.
What is the InChIKey of 2-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide?
The InChIKey is HYCRMNNPAJWJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O4/c1-10(2)8-11-9-16(26,17(18,19)20)23(22-11)15(25)14(24)21-12-6-4-5-7-13(12)27-3/h4-7,10,26H,8-9H2,1-3H3,(H,21,24).
What are the key properties of 2-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide?
2-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide has a molecular weight of 387.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide is sourced from PubChem (CID 57440653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).