5-[1-[(4E)-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1,5-dihydropyrazol-3-yl]ethyl]pyrimidine

C15H14F3N5 — CID 141034238

IUPAC5-[1-[(4E)-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1,5-dihydropyrazol-3-yl]ethyl]pyrimidine
SMILESCC(C1=NNC/C1=C\c1ccc(C(F)(F)F)[nH]1)c1cncnc1
InChIInChI=1S/C15H14F3N5/c1-9(11-5-19-8-20-6-11)14-10(7-21-23-14)4-12-2-3-13(22-12)15(16,17)18/h2-6,8-9,21-22H,7H2,1H3/b10-4+
InChIKeyXEMPGGGYDOFETF-ONNFQVAWSA-N
MW321.31 g/mol
LogP2.97
Rot. Bonds3

About 5-[1-[(4E)-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1,5-dihydropyrazol-3-yl]ethyl]pyrimidine

5-[1-[(4E)-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1,5-dihydropyrazol-3-yl]ethyl]pyrimidine (PubChem CID 141034238) has the molecular formula C15H14F3N5 and a molecular weight of 321.31 g/mol. Its IUPAC name is 5-[1-[(4E)-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1,5-dihydropyrazol-3-yl]ethyl]pyrimidine.

Molecular Properties

Compound Name5-[1-[(4E)-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1,5-dihydropyrazol-3-yl]ethyl]pyrimidine
PubChem CID141034238
Molecular FormulaC15H14F3N5
Molecular Weight321.31 g/mol
Exact Mass321.12
IUPAC Name5-[1-[(4E)-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1,5-dihydropyrazol-3-yl]ethyl]pyrimidine
SMILESCC(C1=NNC/C1=C\c1ccc(C(F)(F)F)[nH]1)c1cncnc1
InChIInChI=1S/C15H14F3N5/c1-9(11-5-19-8-20-6-11)14-10(7-21-23-14)4-12-2-3-13(22-12)15(16,17)18/h2-6,8-9,21-22H,7H2,1H3/b10-4+
InChIKeyXEMPGGGYDOFETF-ONNFQVAWSA-N
XLogP2.97
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4E)-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1,5-dihydropyrazol-3-yl]ethyl]pyrimidine?
The IUPAC name of 5-[1-[(4E)-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1,5-dihydropyrazol-3-yl]ethyl]pyrimidine (CID 141034238) is 5-[1-[(4E)-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1,5-dihydropyrazol-3-yl]ethyl]pyrimidine.
What is the SMILES notation for 5-[1-[(4E)-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1,5-dihydropyrazol-3-yl]ethyl]pyrimidine?
The canonical SMILES for 5-[1-[(4E)-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1,5-dihydropyrazol-3-yl]ethyl]pyrimidine is CC(C1=NNC/C1=C\c1ccc(C(F)(F)F)[nH]1)c1cncnc1.
What is the InChIKey of 5-[1-[(4E)-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1,5-dihydropyrazol-3-yl]ethyl]pyrimidine?
The InChIKey is XEMPGGGYDOFETF-ONNFQVAWSA-N. The full InChI is InChI=1S/C15H14F3N5/c1-9(11-5-19-8-20-6-11)14-10(7-21-23-14)4-12-2-3-13(22-12)15(16,17)18/h2-6,8-9,21-22H,7H2,1H3/b10-4+.
What are the key properties of 5-[1-[(4E)-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1,5-dihydropyrazol-3-yl]ethyl]pyrimidine?
5-[1-[(4E)-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1,5-dihydropyrazol-3-yl]ethyl]pyrimidine has a molecular weight of 321.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4E)-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1,5-dihydropyrazol-3-yl]ethyl]pyrimidine is sourced from PubChem (CID 141034238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).