2-[3-(1-ethyl-5-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine

C19H14F6N6S — CID 17022413

IUPAC2-[3-(1-ethyl-5-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESCCn1ncc(-c2cc(C(F)(F)F)n(-c3nc(-c4cccs4)cc(C(F)(F)F)n3)n2)c1C
InChIInChI=1S/C19H14F6N6S/c1-3-30-10(2)11(9-26-30)12-8-16(19(23,24)25)31(29-12)17-27-13(14-5-4-6-32-14)7-15(28-17)18(20,21)22/h4-9H,3H2,1-2H3
InChIKeyJNDAUYCWNWXNOC-UHFFFAOYSA-N
MW472.42 g/mol
LogP5.62
Rot. Bonds4

About 2-[3-(1-ethyl-5-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine

2-[3-(1-ethyl-5-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (PubChem CID 17022413) has the molecular formula C19H14F6N6S and a molecular weight of 472.42 g/mol. Its IUPAC name is 2-[3-(1-ethyl-5-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[3-(1-ethyl-5-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
PubChem CID17022413
Molecular FormulaC19H14F6N6S
Molecular Weight472.42 g/mol
Exact Mass472.09
IUPAC Name2-[3-(1-ethyl-5-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESCCn1ncc(-c2cc(C(F)(F)F)n(-c3nc(-c4cccs4)cc(C(F)(F)F)n3)n2)c1C
InChIInChI=1S/C19H14F6N6S/c1-3-30-10(2)11(9-26-30)12-8-16(19(23,24)25)31(29-12)17-27-13(14-5-4-6-32-14)7-15(28-17)18(20,21)22/h4-9H,3H2,1-2H3
InChIKeyJNDAUYCWNWXNOC-UHFFFAOYSA-N
XLogP5.62
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethyl-5-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[3-(1-ethyl-5-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (CID 17022413) is 2-[3-(1-ethyl-5-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[3-(1-ethyl-5-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[3-(1-ethyl-5-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is CCn1ncc(-c2cc(C(F)(F)F)n(-c3nc(-c4cccs4)cc(C(F)(F)F)n3)n2)c1C.
What is the InChIKey of 2-[3-(1-ethyl-5-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The InChIKey is JNDAUYCWNWXNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N6S/c1-3-30-10(2)11(9-26-30)12-8-16(19(23,24)25)31(29-12)17-27-13(14-5-4-6-32-14)7-15(28-17)18(20,21)22/h4-9H,3H2,1-2H3.
What are the key properties of 2-[3-(1-ethyl-5-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
2-[3-(1-ethyl-5-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine has a molecular weight of 472.42 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethyl-5-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 17022413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).