1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-5-hydroxy-2-methylpyrazolidin-3-one

C17H13F6N5O3 — CID 166919813

IUPAC1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-5-hydroxy-2-methylpyrazolidin-3-one
SMILESCN1C(=O)CC(O)N1C(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H13F6N5O3/c1-26-13(30)7-14(31)28(26)12(29)2-3-27-8-24-15(25-27)9-4-10(16(18,19)20)6-11(5-9)17(21,22)23/h2-6,8,14,31H,7H2,1H3/b3-2-
InChIKeyJMOPVHKQEXZMFS-IHWYPQMZSA-N
MW449.31 g/mol
LogP2.38
Rot. Bonds3

About 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-5-hydroxy-2-methylpyrazolidin-3-one

1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-5-hydroxy-2-methylpyrazolidin-3-one (PubChem CID 166919813) has the molecular formula C17H13F6N5O3 and a molecular weight of 449.31 g/mol. Its IUPAC name is 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-5-hydroxy-2-methylpyrazolidin-3-one.

Molecular Properties

Compound Name1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-5-hydroxy-2-methylpyrazolidin-3-one
PubChem CID166919813
Molecular FormulaC17H13F6N5O3
Molecular Weight449.31 g/mol
Exact Mass449.09
IUPAC Name1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-5-hydroxy-2-methylpyrazolidin-3-one
SMILESCN1C(=O)CC(O)N1C(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H13F6N5O3/c1-26-13(30)7-14(31)28(26)12(29)2-3-27-8-24-15(25-27)9-4-10(16(18,19)20)6-11(5-9)17(21,22)23/h2-6,8,14,31H,7H2,1H3/b3-2-
InChIKeyJMOPVHKQEXZMFS-IHWYPQMZSA-N
XLogP2.38
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-5-hydroxy-2-methylpyrazolidin-3-one?
The IUPAC name of 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-5-hydroxy-2-methylpyrazolidin-3-one (CID 166919813) is 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-5-hydroxy-2-methylpyrazolidin-3-one.
What is the SMILES notation for 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-5-hydroxy-2-methylpyrazolidin-3-one?
The canonical SMILES for 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-5-hydroxy-2-methylpyrazolidin-3-one is CN1C(=O)CC(O)N1C(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-5-hydroxy-2-methylpyrazolidin-3-one?
The InChIKey is JMOPVHKQEXZMFS-IHWYPQMZSA-N. The full InChI is InChI=1S/C17H13F6N5O3/c1-26-13(30)7-14(31)28(26)12(29)2-3-27-8-24-15(25-27)9-4-10(16(18,19)20)6-11(5-9)17(21,22)23/h2-6,8,14,31H,7H2,1H3/b3-2-.
What are the key properties of 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-5-hydroxy-2-methylpyrazolidin-3-one?
1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-5-hydroxy-2-methylpyrazolidin-3-one has a molecular weight of 449.31 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-5-hydroxy-2-methylpyrazolidin-3-one is sourced from PubChem (CID 166919813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).