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

C16H18F3N3O4 — CID 2957832

IUPAC2-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide
SMILESCOc1ccccc1NC(=O)C(=O)N1N=C(C(C)C)CC1(O)C(F)(F)F
InChIInChI=1S/C16H18F3N3O4/c1-9(2)11-8-15(25,16(17,18)19)22(21-11)14(24)13(23)20-10-6-4-5-7-12(10)26-3/h4-7,9,25H,8H2,1-3H3,(H,20,23)
InChIKeyQEGVHHJOYLQBOQ-UHFFFAOYSA-N
MW373.33 g/mol
LogP2.13
Rot. Bonds3

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

2-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide (PubChem CID 2957832) has the molecular formula C16H18F3N3O4 and a molecular weight of 373.33 g/mol. Its IUPAC name is 2-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide
PubChem CID2957832
Molecular FormulaC16H18F3N3O4
Molecular Weight373.33 g/mol
Exact Mass373.12
IUPAC Name2-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide
SMILESCOc1ccccc1NC(=O)C(=O)N1N=C(C(C)C)CC1(O)C(F)(F)F
InChIInChI=1S/C16H18F3N3O4/c1-9(2)11-8-15(25,16(17,18)19)22(21-11)14(24)13(23)20-10-6-4-5-7-12(10)26-3/h4-7,9,25H,8H2,1-3H3,(H,20,23)
InChIKeyQEGVHHJOYLQBOQ-UHFFFAOYSA-N
XLogP2.13
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 52.13
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-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide?
The IUPAC name of 2-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide (CID 2957832) is 2-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide?
The canonical SMILES for 2-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide is COc1ccccc1NC(=O)C(=O)N1N=C(C(C)C)CC1(O)C(F)(F)F.
What is the InChIKey of 2-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide?
The InChIKey is QEGVHHJOYLQBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O4/c1-9(2)11-8-15(25,16(17,18)19)22(21-11)14(24)13(23)20-10-6-4-5-7-12(10)26-3/h4-7,9,25H,8H2,1-3H3,(H,20,23).
What are the key properties of 2-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide?
2-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide has a molecular weight of 373.33 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-2-oxoacetamide is sourced from PubChem (CID 2957832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).