[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-phenylmethanone

C12H9F3N2O — CID 67205426

IUPAC[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-phenylmethanone
SMILESCc1[nH]nc(C(F)(F)F)c1C(=O)c1ccccc1
InChIInChI=1S/C12H9F3N2O/c1-7-9(11(17-16-7)12(13,14)15)10(18)8-5-3-2-4-6-8/h2-6H,1H3,(H,16,17)
InChIKeyQJBGITSJGMGDLF-UHFFFAOYSA-N
MW254.21 g/mol
LogP2.97
Rot. Bonds2

About [5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-phenylmethanone

[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-phenylmethanone (PubChem CID 67205426) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is [5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-phenylmethanone
PubChem CID67205426
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-phenylmethanone
SMILESCc1[nH]nc(C(F)(F)F)c1C(=O)c1ccccc1
InChIInChI=1S/C12H9F3N2O/c1-7-9(11(17-16-7)12(13,14)15)10(18)8-5-3-2-4-6-8/h2-6H,1H3,(H,16,17)
InChIKeyQJBGITSJGMGDLF-UHFFFAOYSA-N
XLogP2.97
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-phenylmethanone?
The IUPAC name of [5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-phenylmethanone (CID 67205426) is [5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-phenylmethanone.
What is the SMILES notation for [5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-phenylmethanone?
The canonical SMILES for [5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-phenylmethanone is Cc1[nH]nc(C(F)(F)F)c1C(=O)c1ccccc1.
What is the InChIKey of [5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-phenylmethanone?
The InChIKey is QJBGITSJGMGDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c1-7-9(11(17-16-7)12(13,14)15)10(18)8-5-3-2-4-6-8/h2-6H,1H3,(H,16,17).
What are the key properties of [5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-phenylmethanone?
[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-phenylmethanone has a molecular weight of 254.21 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-phenylmethanone is sourced from PubChem (CID 67205426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).