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

C18H12F6N6S — CID 19582774

IUPAC2-[3-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESCCn1cc(-c2cc(C(F)(F)F)n(-c3nc(-c4cccs4)cc(C(F)(F)F)n3)n2)cn1
InChIInChI=1S/C18H12F6N6S/c1-2-29-9-10(8-25-29)11-7-15(18(22,23)24)30(28-11)16-26-12(13-4-3-5-31-13)6-14(27-16)17(19,20)21/h3-9H,2H2,1H3
InChIKeyWATIECNDKQZUKK-UHFFFAOYSA-N
MW458.39 g/mol
LogP5.31
Rot. Bonds4

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

2-[3-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (PubChem CID 19582774) has the molecular formula C18H12F6N6S and a molecular weight of 458.39 g/mol. Its IUPAC name is 2-[3-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[3-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
PubChem CID19582774
Molecular FormulaC18H12F6N6S
Molecular Weight458.39 g/mol
Exact Mass458.07
IUPAC Name2-[3-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESCCn1cc(-c2cc(C(F)(F)F)n(-c3nc(-c4cccs4)cc(C(F)(F)F)n3)n2)cn1
InChIInChI=1S/C18H12F6N6S/c1-2-29-9-10(8-25-29)11-7-15(18(22,23)24)30(28-11)16-26-12(13-4-3-5-31-13)6-14(27-16)17(19,20)21/h3-9H,2H2,1H3
InChIKeyWATIECNDKQZUKK-UHFFFAOYSA-N
XLogP5.31
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.39
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[3-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (CID 19582774) is 2-[3-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[3-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[3-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is CCn1cc(-c2cc(C(F)(F)F)n(-c3nc(-c4cccs4)cc(C(F)(F)F)n3)n2)cn1.
What is the InChIKey of 2-[3-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The InChIKey is WATIECNDKQZUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N6S/c1-2-29-9-10(8-25-29)11-7-15(18(22,23)24)30(28-11)16-26-12(13-4-3-5-31-13)6-14(27-16)17(19,20)21/h3-9H,2H2,1H3.
What are the key properties of 2-[3-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
2-[3-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine has a molecular weight of 458.39 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 19582774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).