1-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid

C14H9F3N4O2S — CID 19621511

IUPAC1-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(-n3ccc(C(=O)O)n3)n2)s1
InChIInChI=1S/C14H9F3N4O2S/c1-7-2-3-10(24-7)9-6-11(14(15,16)17)19-13(18-9)21-5-4-8(20-21)12(22)23/h2-6H,1H3,(H,22,23)
InChIKeyZQWFZPJKKSORMP-UHFFFAOYSA-N
MW354.31 g/mol
LogP3.42
Rot. Bonds3

About 1-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid

1-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19621511) has the molecular formula C14H9F3N4O2S and a molecular weight of 354.31 g/mol. Its IUPAC name is 1-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
PubChem CID19621511
Molecular FormulaC14H9F3N4O2S
Molecular Weight354.31 g/mol
Exact Mass354.04
IUPAC Name1-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(-n3ccc(C(=O)O)n3)n2)s1
InChIInChI=1S/C14H9F3N4O2S/c1-7-2-3-10(24-7)9-6-11(14(15,16)17)19-13(18-9)21-5-4-8(20-21)12(22)23/h2-6H,1H3,(H,22,23)
InChIKeyZQWFZPJKKSORMP-UHFFFAOYSA-N
XLogP3.42
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid (CID 19621511) is 1-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid is Cc1ccc(-c2cc(C(F)(F)F)nc(-n3ccc(C(=O)O)n3)n2)s1.
What is the InChIKey of 1-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is ZQWFZPJKKSORMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O2S/c1-7-2-3-10(24-7)9-6-11(14(15,16)17)19-13(18-9)21-5-4-8(20-21)12(22)23/h2-6H,1H3,(H,22,23).
What are the key properties of 1-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid?
1-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 354.31 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19621511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).