[5-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone

C17H10F6N4O — CID 18628526

IUPAC[5-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCc1cnc(-n2ccc(C(F)(F)F)n2)nc1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10F6N4O/c1-9-8-24-15(27-6-5-12(26-27)17(21,22)23)25-13(9)14(28)10-3-2-4-11(7-10)16(18,19)20/h2-8H,1H3
InChIKeyPJLTUNFYEOVURW-UHFFFAOYSA-N
MW400.28 g/mol
LogP4.24
Rot. Bonds3

About [5-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone

[5-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 18628526) has the molecular formula C17H10F6N4O and a molecular weight of 400.28 g/mol. Its IUPAC name is [5-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID18628526
Molecular FormulaC17H10F6N4O
Molecular Weight400.28 g/mol
Exact Mass400.08
IUPAC Name[5-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCc1cnc(-n2ccc(C(F)(F)F)n2)nc1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10F6N4O/c1-9-8-24-15(27-6-5-12(26-27)17(21,22)23)25-13(9)14(28)10-3-2-4-11(7-10)16(18,19)20/h2-8H,1H3
InChIKeyPJLTUNFYEOVURW-UHFFFAOYSA-N
XLogP4.24
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 18628526) is [5-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone is Cc1cnc(-n2ccc(C(F)(F)F)n2)nc1C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [5-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is PJLTUNFYEOVURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N4O/c1-9-8-24-15(27-6-5-12(26-27)17(21,22)23)25-13(9)14(28)10-3-2-4-11(7-10)16(18,19)20/h2-8H,1H3.
What are the key properties of [5-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
[5-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 400.28 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 18628526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).