ethyl 5-[2-chloro-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate

C17H13ClF3N5O2 — CID 59353685

IUPACethyl 5-[2-chloro-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Cl)nc2-n2nc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C17H13ClF3N5O2/c1-3-28-15(27)11-5-10(6-22-7-11)12-8-23-16(18)24-14(12)26-9(2)4-13(25-26)17(19,20)21/h4-8H,3H2,1-2H3
InChIKeyYBVLIIVHUWQRIO-UHFFFAOYSA-N
MW411.77 g/mol
LogP3.88
Rot. Bonds4

About ethyl 5-[2-chloro-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-chloro-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353685) has the molecular formula C17H13ClF3N5O2 and a molecular weight of 411.77 g/mol. Its IUPAC name is ethyl 5-[2-chloro-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-chloro-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59353685
Molecular FormulaC17H13ClF3N5O2
Molecular Weight411.77 g/mol
Exact Mass411.07
IUPAC Nameethyl 5-[2-chloro-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Cl)nc2-n2nc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C17H13ClF3N5O2/c1-3-28-15(27)11-5-10(6-22-7-11)12-8-23-16(18)24-14(12)26-9(2)4-13(25-26)17(19,20)21/h4-8H,3H2,1-2H3
InChIKeyYBVLIIVHUWQRIO-UHFFFAOYSA-N
XLogP3.88
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.77
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-chloro-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-chloro-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353685) is ethyl 5-[2-chloro-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-chloro-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-chloro-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Cl)nc2-n2nc(C(F)(F)F)cc2C)c1.
What is the InChIKey of ethyl 5-[2-chloro-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is YBVLIIVHUWQRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O2/c1-3-28-15(27)11-5-10(6-22-7-11)12-8-23-16(18)24-14(12)26-9(2)4-13(25-26)17(19,20)21/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 5-[2-chloro-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-chloro-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 411.77 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-chloro-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).