1-methyl-5-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C11H6F6N4O2 — CID 103596167

IUPAC1-methyl-5-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1-n1cnc(C(F)(F)F)cc1=O
InChIInChI=1S/C11H6F6N4O2/c1-20-9(5(3-22)8(19-20)11(15,16)17)21-4-18-6(2-7(21)23)10(12,13)14/h2-4H,1H3
InChIKeyRGSLZARSVLJCRU-UHFFFAOYSA-N
MW340.18 g/mol
LogP1.82
Rot. Bonds2

About 1-methyl-5-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde

1-methyl-5-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 103596167) has the molecular formula C11H6F6N4O2 and a molecular weight of 340.18 g/mol. Its IUPAC name is 1-methyl-5-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-methyl-5-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID103596167
Molecular FormulaC11H6F6N4O2
Molecular Weight340.18 g/mol
Exact Mass340.04
IUPAC Name1-methyl-5-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1-n1cnc(C(F)(F)F)cc1=O
InChIInChI=1S/C11H6F6N4O2/c1-20-9(5(3-22)8(19-20)11(15,16)17)21-4-18-6(2-7(21)23)10(12,13)14/h2-4H,1H3
InChIKeyRGSLZARSVLJCRU-UHFFFAOYSA-N
XLogP1.82
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-(trifluoromethyl)pyrimidin-4-one
CID 103596190
5-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 103596185
3-(4-amino-2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 103596154
2-ethoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 138756307
3-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 103596184
1-methyl-4-(trifluoromethyl)imidazole
CID 12785667
3-bromo-2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethoxy)benzonitrile
CID 19779375
5-[4-[(1R,2S,6R,7S)-3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl]-3,5-dimethylphenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 123222246
1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole
CID 59356398
3-[2,6-dibromo-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
CID 150532651
[2-methyl-3-oxo-6-(trifluoromethyl)pyridazin-4-yl] methanesulfonate
CID 174449620
4-(2-chloroethenyl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole
CID 85151240

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-methyl-5-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 103596167) is 1-methyl-5-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-methyl-5-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-methyl-5-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde is Cn1nc(C(F)(F)F)c(C=O)c1-n1cnc(C(F)(F)F)cc1=O.
What is the InChIKey of 1-methyl-5-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is RGSLZARSVLJCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F6N4O2/c1-20-9(5(3-22)8(19-20)11(15,16)17)21-4-18-6(2-7(21)23)10(12,13)14/h2-4H,1H3.
What are the key properties of 1-methyl-5-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
1-methyl-5-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 340.18 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 103596167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).