3-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-one

C14H9F3N4O — CID 141280279

IUPAC3-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-one
SMILESO=C1CC(c2cc(-c3ccccc3C(F)(F)F)ncn2)=NN1
InChIInChI=1S/C14H9F3N4O/c15-14(16,17)9-4-2-1-3-8(9)10-5-11(19-7-18-10)12-6-13(22)21-20-12/h1-5,7H,6H2,(H,21,22)
InChIKeyDZKFJPWRFKXIKF-UHFFFAOYSA-N
MW306.25 g/mol
LogP2.39
Rot. Bonds2

About 3-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-one

3-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-one (PubChem CID 141280279) has the molecular formula C14H9F3N4O and a molecular weight of 306.25 g/mol. Its IUPAC name is 3-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-one
PubChem CID141280279
Molecular FormulaC14H9F3N4O
Molecular Weight306.25 g/mol
Exact Mass306.07
IUPAC Name3-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-one
SMILESO=C1CC(c2cc(-c3ccccc3C(F)(F)F)ncn2)=NN1
InChIInChI=1S/C14H9F3N4O/c15-14(16,17)9-4-2-1-3-8(9)10-5-11(19-7-18-10)12-6-13(22)21-20-12/h1-5,7H,6H2,(H,21,22)
InChIKeyDZKFJPWRFKXIKF-UHFFFAOYSA-N
XLogP2.39
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-one (CID 141280279) is 3-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-one is O=C1CC(c2cc(-c3ccccc3C(F)(F)F)ncn2)=NN1.
What is the InChIKey of 3-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-one?
The InChIKey is DZKFJPWRFKXIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O/c15-14(16,17)9-4-2-1-3-8(9)10-5-11(19-7-18-10)12-6-13(22)21-20-12/h1-5,7H,6H2,(H,21,22).
What are the key properties of 3-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-one?
3-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-one has a molecular weight of 306.25 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 141280279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).