methyl 1-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate

C14H9F3N4O2S — CID 22427682

IUPACmethyl 1-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(-c2nc(-c3cccs3)cc(C(F)(F)F)n2)n1
InChIInChI=1S/C14H9F3N4O2S/c1-23-12(22)8-4-5-21(20-8)13-18-9(10-3-2-6-24-10)7-11(19-13)14(15,16)17/h2-7H,1H3
InChIKeyPYZQHELVVXEKST-UHFFFAOYSA-N
MW354.31 g/mol
LogP3.20
Rot. Bonds3

About methyl 1-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate

methyl 1-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate (PubChem CID 22427682) has the molecular formula C14H9F3N4O2S and a molecular weight of 354.31 g/mol. Its IUPAC name is methyl 1-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate
PubChem CID22427682
Molecular FormulaC14H9F3N4O2S
Molecular Weight354.31 g/mol
Exact Mass354.04
IUPAC Namemethyl 1-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(-c2nc(-c3cccs3)cc(C(F)(F)F)n2)n1
InChIInChI=1S/C14H9F3N4O2S/c1-23-12(22)8-4-5-21(20-8)13-18-9(10-3-2-6-24-10)7-11(19-13)14(15,16)17/h2-7H,1H3
InChIKeyPYZQHELVVXEKST-UHFFFAOYSA-N
XLogP3.20
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate 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 methyl 1-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate (CID 22427682) is methyl 1-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate is COC(=O)c1ccn(-c2nc(-c3cccs3)cc(C(F)(F)F)n2)n1.
What is the InChIKey of methyl 1-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate?
The InChIKey is PYZQHELVVXEKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O2S/c1-23-12(22)8-4-5-21(20-8)13-18-9(10-3-2-6-24-10)7-11(19-13)14(15,16)17/h2-7H,1H3.
What are the key properties of methyl 1-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate?
methyl 1-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate has a molecular weight of 354.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 22427682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).