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

C17H12F4N4O2 — CID 22427678

IUPACethyl 1-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)n1
InChIInChI=1S/C17H12F4N4O2/c1-2-27-15(26)12-7-8-25(24-12)16-22-13(9-14(23-16)17(19,20)21)10-3-5-11(18)6-4-10/h3-9H,2H2,1H3
InChIKeyRTQDQMBUPOMIBI-UHFFFAOYSA-N
MW380.30 g/mol
LogP3.66
Rot. Bonds4

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

ethyl 1-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate (PubChem CID 22427678) has the molecular formula C17H12F4N4O2 and a molecular weight of 380.30 g/mol. Its IUPAC name is ethyl 1-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate
PubChem CID22427678
Molecular FormulaC17H12F4N4O2
Molecular Weight380.30 g/mol
Exact Mass380.09
IUPAC Nameethyl 1-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)n1
InChIInChI=1S/C17H12F4N4O2/c1-2-27-15(26)12-7-8-25(24-12)16-22-13(9-14(23-16)17(19,20)21)10-3-5-11(18)6-4-10/h3-9H,2H2,1H3
InChIKeyRTQDQMBUPOMIBI-UHFFFAOYSA-N
XLogP3.66
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate (CID 22427678) is ethyl 1-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)n1.
What is the InChIKey of ethyl 1-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate?
The InChIKey is RTQDQMBUPOMIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4O2/c1-2-27-15(26)12-7-8-25(24-12)16-22-13(9-14(23-16)17(19,20)21)10-3-5-11(18)6-4-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 1-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate?
ethyl 1-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate has a molecular weight of 380.30 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 22427678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).