N-(4-methylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C17H18F3N3O — CID 798507

IUPACN-(4-methylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C17H18F3N3O/c1-11-6-8-12(9-7-11)21-15(24)10-23-14-5-3-2-4-13(14)16(22-23)17(18,19)20/h6-9H,2-5,10H2,1H3,(H,21,24)
InChIKeyBSHSESLKPAUJAR-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.73
Rot. Bonds3

About N-(4-methylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-(4-methylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 798507) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID798507
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC NameN-(4-methylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C17H18F3N3O/c1-11-6-8-12(9-7-11)21-15(24)10-23-14-5-3-2-4-13(14)16(22-23)17(18,19)20/h6-9H,2-5,10H2,1H3,(H,21,24)
InChIKeyBSHSESLKPAUJAR-UHFFFAOYSA-N
XLogP3.73
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 798507) is N-(4-methylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is BSHSESLKPAUJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O/c1-11-6-8-12(9-7-11)21-15(24)10-23-14-5-3-2-4-13(14)16(22-23)17(18,19)20/h6-9H,2-5,10H2,1H3,(H,21,24).
What are the key properties of N-(4-methylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-(4-methylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 337.35 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 798507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).