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

C16H11ClF3N5O2 — CID 59354039

IUPACethyl 5-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Cl)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C16H11ClF3N5O2/c1-2-27-14(26)10-5-9(6-21-7-10)11-8-22-15(17)23-13(11)25-4-3-12(24-25)16(18,19)20/h3-8H,2H2,1H3
InChIKeyOAZHFLRQPZSLHB-UHFFFAOYSA-N
MW397.74 g/mol
LogP3.57
Rot. Bonds4

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

ethyl 5-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59354039) has the molecular formula C16H11ClF3N5O2 and a molecular weight of 397.74 g/mol. Its IUPAC name is ethyl 5-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59354039
Molecular FormulaC16H11ClF3N5O2
Molecular Weight397.74 g/mol
Exact Mass397.06
IUPAC Nameethyl 5-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Cl)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C16H11ClF3N5O2/c1-2-27-14(26)10-5-9(6-21-7-10)11-8-22-15(17)23-13(11)25-4-3-12(24-25)16(18,19)20/h3-8H,2H2,1H3
InChIKeyOAZHFLRQPZSLHB-UHFFFAOYSA-N
XLogP3.57
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.74
LogP ≤ 53.57
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-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59354039) is ethyl 5-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Cl)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of ethyl 5-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is OAZHFLRQPZSLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5O2/c1-2-27-14(26)10-5-9(6-21-7-10)11-8-22-15(17)23-13(11)25-4-3-12(24-25)16(18,19)20/h3-8H,2H2,1H3.
What are the key properties of ethyl 5-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 397.74 g/mol, XLogP of 3.57, 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-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59354039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).