2-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(4-methoxyphenyl)-2-oxoacetamide

C17H18F3N3O4 — CID 3153076

IUPAC2-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(4-methoxyphenyl)-2-oxoacetamide
SMILESCOc1ccc(NC(=O)C(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)cc1
InChIInChI=1S/C17H18F3N3O4/c1-27-11-8-6-10(7-9-11)21-14(24)15(25)23-16(26,17(18,19)20)12-4-2-3-5-13(12)22-23/h6-9,12,26H,2-5H2,1H3,(H,21,24)
InChIKeyCOGLNCPMMMACHM-UHFFFAOYSA-N
MW385.34 g/mol
LogP2.27
Rot. Bonds2

About 2-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(4-methoxyphenyl)-2-oxoacetamide

2-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(4-methoxyphenyl)-2-oxoacetamide (PubChem CID 3153076) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is 2-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(4-methoxyphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(4-methoxyphenyl)-2-oxoacetamide
PubChem CID3153076
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name2-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(4-methoxyphenyl)-2-oxoacetamide
SMILESCOc1ccc(NC(=O)C(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)cc1
InChIInChI=1S/C17H18F3N3O4/c1-27-11-8-6-10(7-9-11)21-14(24)15(25)23-16(26,17(18,19)20)12-4-2-3-5-13(12)22-23/h6-9,12,26H,2-5H2,1H3,(H,21,24)
InChIKeyCOGLNCPMMMACHM-UHFFFAOYSA-N
XLogP2.27
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-(1,1-difluoroethyl)phenyl)-1-(4-methoxyphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-4-carboxamide
CID 139443232
N-[3-(1,1-difluoropropyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 139443022
2-(5-Hydroxy-3-isopropyl-5-trifluoromethyl-4,5-dihydro-pyrazol-1-yl)-N-(2-methoxy-phenyl)-2-oxo-acetamide
CID 2957832
2-(3-Ethyl-5-hydroxy-5-trifluoromethyl-4,5-dihydro-pyrazol-1-yl)-N-(2-methoxy-phenyl)-2-oxo-acetamide
CID 3157083
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 139442975
2-(3-Ethyl-5-hydroxy-5-trifluoromethyl-4,5-dihydro-pyrazol-1-yl)-N-(4-methoxy-phenyl)-2-oxo-acetamide
CID 3153074
2-(5-Hydroxy-3-isopropyl-5-trifluoromethyl-4,5-dihydro-pyrazol-1-yl)-N-(4-methoxy-phenyl)-2-oxo-acetamide
CID 3153075
2-[(4-methoxyphenyl)amino]-N'-(3-methylcyclohexylidene)acetohydrazide
CID 5772081
N-[(E)-cyclohexylmethylideneamino]-2-(4-methoxyanilino)acetamide
CID 9653270
(3E)-3-{[[(4-ethylphenyl)amino](oxo)acetyl]hydrazono}-N-(4-methoxyphenyl)butanamide
CID 5976512
2-(4-methoxyanilino)-N-[(4-propylcyclohexylidene)amino]acetamide
CID 3504576
1-[3-(2-Hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-(4-methoxyanilino)ethanone
CID 127032173

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(4-methoxyphenyl)-2-oxoacetamide?
The IUPAC name of 2-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(4-methoxyphenyl)-2-oxoacetamide (CID 3153076) is 2-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(4-methoxyphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(4-methoxyphenyl)-2-oxoacetamide?
The canonical SMILES for 2-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(4-methoxyphenyl)-2-oxoacetamide is COc1ccc(NC(=O)C(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)cc1.
What is the InChIKey of 2-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(4-methoxyphenyl)-2-oxoacetamide?
The InChIKey is COGLNCPMMMACHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-27-11-8-6-10(7-9-11)21-14(24)15(25)23-16(26,17(18,19)20)12-4-2-3-5-13(12)22-23/h6-9,12,26H,2-5H2,1H3,(H,21,24).
What are the key properties of 2-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(4-methoxyphenyl)-2-oxoacetamide?
2-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(4-methoxyphenyl)-2-oxoacetamide has a molecular weight of 385.34 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(4-methoxyphenyl)-2-oxoacetamide is sourced from PubChem (CID 3153076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).