4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine

C11H8F6N4O — CID 122375484

IUPAC4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine
SMILESCc1cc(C(F)(F)F)n(-c2cc(OCC(F)(F)F)ncn2)n1
InChIInChI=1S/C11H8F6N4O/c1-6-2-7(11(15,16)17)21(20-6)8-3-9(19-5-18-8)22-4-10(12,13)14/h2-3,5H,4H2,1H3
InChIKeyKDUGSXPWODFHIA-UHFFFAOYSA-N
MW326.20 g/mol
LogP2.93
Rot. Bonds3

About 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine

4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine (PubChem CID 122375484) has the molecular formula C11H8F6N4O and a molecular weight of 326.20 g/mol. Its IUPAC name is 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine.

Molecular Properties

Compound Name4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine
PubChem CID122375484
Molecular FormulaC11H8F6N4O
Molecular Weight326.20 g/mol
Exact Mass326.06
IUPAC Name4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine
SMILESCc1cc(C(F)(F)F)n(-c2cc(OCC(F)(F)F)ncn2)n1
InChIInChI=1S/C11H8F6N4O/c1-6-2-7(11(15,16)17)21(20-6)8-3-9(19-5-18-8)22-4-10(12,13)14/h2-3,5H,4H2,1H3
InChIKeyKDUGSXPWODFHIA-UHFFFAOYSA-N
XLogP2.93
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine?
The IUPAC name of 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine (CID 122375484) is 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine.
What is the SMILES notation for 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine?
The canonical SMILES for 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine is Cc1cc(C(F)(F)F)n(-c2cc(OCC(F)(F)F)ncn2)n1.
What is the InChIKey of 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine?
The InChIKey is KDUGSXPWODFHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6N4O/c1-6-2-7(11(15,16)17)21(20-6)8-3-9(19-5-18-8)22-4-10(12,13)14/h2-3,5H,4H2,1H3.
What are the key properties of 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine?
4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine has a molecular weight of 326.20 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine is sourced from PubChem (CID 122375484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).