1H-pyrazol-4-yl-[4-(trifluoromethyl)phenyl]methanone

C11H7F3N2O — CID 122575400

IUPAC1H-pyrazol-4-yl-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)c1cn[nH]c1
InChIInChI=1S/C11H7F3N2O/c12-11(13,14)9-3-1-7(2-4-9)10(17)8-5-15-16-6-8/h1-6H,(H,15,16)
InChIKeyXHFGWGRAXLBQPP-UHFFFAOYSA-N
MW240.18 g/mol
LogP2.66
Rot. Bonds2

About 1H-pyrazol-4-yl-[4-(trifluoromethyl)phenyl]methanone

1H-pyrazol-4-yl-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 122575400) has the molecular formula C11H7F3N2O and a molecular weight of 240.18 g/mol. Its IUPAC name is 1H-pyrazol-4-yl-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name1H-pyrazol-4-yl-[4-(trifluoromethyl)phenyl]methanone
PubChem CID122575400
Molecular FormulaC11H7F3N2O
Molecular Weight240.18 g/mol
Exact Mass240.05
IUPAC Name1H-pyrazol-4-yl-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)c1cn[nH]c1
InChIInChI=1S/C11H7F3N2O/c12-11(13,14)9-3-1-7(2-4-9)10(17)8-5-15-16-6-8/h1-6H,(H,15,16)
InChIKeyXHFGWGRAXLBQPP-UHFFFAOYSA-N
XLogP2.66
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-4-yl-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of 1H-pyrazol-4-yl-[4-(trifluoromethyl)phenyl]methanone (CID 122575400) is 1H-pyrazol-4-yl-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for 1H-pyrazol-4-yl-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for 1H-pyrazol-4-yl-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)c1cn[nH]c1.
What is the InChIKey of 1H-pyrazol-4-yl-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is XHFGWGRAXLBQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O/c12-11(13,14)9-3-1-7(2-4-9)10(17)8-5-15-16-6-8/h1-6H,(H,15,16).
What are the key properties of 1H-pyrazol-4-yl-[4-(trifluoromethyl)phenyl]methanone?
1H-pyrazol-4-yl-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 240.18 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-4-yl-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 122575400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).