2-methyl-N-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide

C14H14F3N3O2 — CID 154071973

IUPAC2-methyl-N-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide
SMILESCc1ccccc1C(=O)NCc1c(C(F)(F)F)[nH]n(C)c1=O
InChIInChI=1S/C14H14F3N3O2/c1-8-5-3-4-6-9(8)12(21)18-7-10-11(14(15,16)17)19-20(2)13(10)22/h3-6,19H,7H2,1-2H3,(H,18,21)
InChIKeyOKMOXSYTRGLDRV-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.97
Rot. Bonds3

About 2-methyl-N-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide

2-methyl-N-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide (PubChem CID 154071973) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-methyl-N-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide
PubChem CID154071973
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name2-methyl-N-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide
SMILESCc1ccccc1C(=O)NCc1c(C(F)(F)F)[nH]n(C)c1=O
InChIInChI=1S/C14H14F3N3O2/c1-8-5-3-4-6-9(8)12(21)18-7-10-11(14(15,16)17)19-20(2)13(10)22/h3-6,19H,7H2,1-2H3,(H,18,21)
InChIKeyOKMOXSYTRGLDRV-UHFFFAOYSA-N
XLogP1.97
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;N-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]acetamide
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N-(furan-3-ylmethyl)-2-methylbenzamide
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2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
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N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-methylbenzamide
CID 92660456
2-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
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CID 76932844
2-methyl-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide
CID 51162268

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide?
The IUPAC name of 2-methyl-N-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide (CID 154071973) is 2-methyl-N-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide.
What is the SMILES notation for 2-methyl-N-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide?
The canonical SMILES for 2-methyl-N-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide is Cc1ccccc1C(=O)NCc1c(C(F)(F)F)[nH]n(C)c1=O.
What is the InChIKey of 2-methyl-N-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide?
The InChIKey is OKMOXSYTRGLDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-8-5-3-4-6-9(8)12(21)18-7-10-11(14(15,16)17)19-20(2)13(10)22/h3-6,19H,7H2,1-2H3,(H,18,21).
What are the key properties of 2-methyl-N-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide?
2-methyl-N-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide has a molecular weight of 313.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide is sourced from PubChem (CID 154071973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).