2-(4-ethylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one

C14H11F3N4O — CID 135782172

IUPAC2-(4-ethylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCCc1cnn(-c2nc3ccc(C(F)(F)F)cc3c(=O)[nH]2)c1
InChIInChI=1S/C14H11F3N4O/c1-2-8-6-18-21(7-8)13-19-11-4-3-9(14(15,16)17)5-10(11)12(22)20-13/h3-7H,2H2,1H3,(H,19,20,22)
InChIKeyIAIVPVGLJMFILZ-UHFFFAOYSA-N
MW308.26 g/mol
LogP2.69
Rot. Bonds2

About 2-(4-ethylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one

2-(4-ethylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 135782172) has the molecular formula C14H11F3N4O and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-(4-ethylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-ethylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID135782172
Molecular FormulaC14H11F3N4O
Molecular Weight308.26 g/mol
Exact Mass308.09
IUPAC Name2-(4-ethylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCCc1cnn(-c2nc3ccc(C(F)(F)F)cc3c(=O)[nH]2)c1
InChIInChI=1S/C14H11F3N4O/c1-2-8-6-18-21(7-8)13-19-11-4-3-9(14(15,16)17)5-10(11)12(22)20-13/h3-7H,2H2,1H3,(H,19,20,22)
InChIKeyIAIVPVGLJMFILZ-UHFFFAOYSA-N
XLogP2.69
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(4-ethylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one (CID 135782172) is 2-(4-ethylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(4-ethylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(4-ethylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one is CCc1cnn(-c2nc3ccc(C(F)(F)F)cc3c(=O)[nH]2)c1.
What is the InChIKey of 2-(4-ethylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is IAIVPVGLJMFILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O/c1-2-8-6-18-21(7-8)13-19-11-4-3-9(14(15,16)17)5-10(11)12(22)20-13/h3-7H,2H2,1H3,(H,19,20,22).
What are the key properties of 2-(4-ethylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one?
2-(4-ethylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 308.26 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135782172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).