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

C18H12F6N6S — CID 17022417

IUPAC2-[3-(1,3-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESCc1nn(C)cc1-c1cc(C(F)(F)F)n(-c2nc(-c3cccs3)cc(C(F)(F)F)n2)n1
InChIInChI=1S/C18H12F6N6S/c1-9-10(8-29(2)27-9)11-7-15(18(22,23)24)30(28-11)16-25-12(13-4-3-5-31-13)6-14(26-16)17(19,20)21/h3-8H,1-2H3
InChIKeyPXBKQYUTFCBRCR-UHFFFAOYSA-N
MW458.39 g/mol
LogP5.14
Rot. Bonds3

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

2-[3-(1,3-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (PubChem CID 17022417) has the molecular formula C18H12F6N6S and a molecular weight of 458.39 g/mol. Its IUPAC name is 2-[3-(1,3-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[3-(1,3-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
PubChem CID17022417
Molecular FormulaC18H12F6N6S
Molecular Weight458.39 g/mol
Exact Mass458.07
IUPAC Name2-[3-(1,3-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESCc1nn(C)cc1-c1cc(C(F)(F)F)n(-c2nc(-c3cccs3)cc(C(F)(F)F)n2)n1
InChIInChI=1S/C18H12F6N6S/c1-9-10(8-29(2)27-9)11-7-15(18(22,23)24)30(28-11)16-25-12(13-4-3-5-31-13)6-14(26-16)17(19,20)21/h3-8H,1-2H3
InChIKeyPXBKQYUTFCBRCR-UHFFFAOYSA-N
XLogP5.14
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.39
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-(1,3-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[3-(1,3-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (CID 17022417) is 2-[3-(1,3-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[3-(1,3-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[3-(1,3-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is Cc1nn(C)cc1-c1cc(C(F)(F)F)n(-c2nc(-c3cccs3)cc(C(F)(F)F)n2)n1.
What is the InChIKey of 2-[3-(1,3-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The InChIKey is PXBKQYUTFCBRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N6S/c1-9-10(8-29(2)27-9)11-7-15(18(22,23)24)30(28-11)16-25-12(13-4-3-5-31-13)6-14(26-16)17(19,20)21/h3-8H,1-2H3.
What are the key properties of 2-[3-(1,3-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
2-[3-(1,3-dimethylpyrazol-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 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dimethylpyrazol-4-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 17022417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).