ethyl 1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate

C18H15F3N4O3 — CID 15988935

IUPACethyl 1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)n1
InChIInChI=1S/C18H15F3N4O3/c1-3-28-16(26)13-7-8-25(24-13)17-22-14(10-15(23-17)18(19,20)21)11-5-4-6-12(9-11)27-2/h4-10H,3H2,1-2H3
InChIKeyXTORDQQDJIXAMW-UHFFFAOYSA-N
MW392.34 g/mol
LogP3.53
Rot. Bonds5

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

ethyl 1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate (PubChem CID 15988935) has the molecular formula C18H15F3N4O3 and a molecular weight of 392.34 g/mol. Its IUPAC name is ethyl 1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate
PubChem CID15988935
Molecular FormulaC18H15F3N4O3
Molecular Weight392.34 g/mol
Exact Mass392.11
IUPAC Nameethyl 1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)n1
InChIInChI=1S/C18H15F3N4O3/c1-3-28-16(26)13-7-8-25(24-13)17-22-14(10-15(23-17)18(19,20)21)11-5-4-6-12(9-11)27-2/h4-10H,3H2,1-2H3
InChIKeyXTORDQQDJIXAMW-UHFFFAOYSA-N
XLogP3.53
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate (CID 15988935) is ethyl 1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)n1.
What is the InChIKey of ethyl 1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate?
The InChIKey is XTORDQQDJIXAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3/c1-3-28-16(26)13-7-8-25(24-13)17-22-14(10-15(23-17)18(19,20)21)11-5-4-6-12(9-11)27-2/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate?
ethyl 1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate has a molecular weight of 392.34 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 15988935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).