(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrazolidin-1-ylprop-2-en-1-one

C16H13F6N5O — CID 154689308

IUPAC(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrazolidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CCCN1
InChIInChI=1S/C16H13F6N5O/c17-15(18,19)11-6-10(7-12(8-11)16(20,21)22)14-23-9-26(25-14)5-2-13(28)27-4-1-3-24-27/h2,5-9,24H,1,3-4H2/b5-2-
InChIKeyHWGQUNHGMWSOQU-DJWKRKHSSA-N
MW405.30 g/mol
LogP3.19
Rot. Bonds3

About (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrazolidin-1-ylprop-2-en-1-one

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrazolidin-1-ylprop-2-en-1-one (PubChem CID 154689308) has the molecular formula C16H13F6N5O and a molecular weight of 405.30 g/mol. Its IUPAC name is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrazolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrazolidin-1-ylprop-2-en-1-one
PubChem CID154689308
Molecular FormulaC16H13F6N5O
Molecular Weight405.30 g/mol
Exact Mass405.10
IUPAC Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrazolidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CCCN1
InChIInChI=1S/C16H13F6N5O/c17-15(18,19)11-6-10(7-12(8-11)16(20,21)22)14-23-9-26(25-14)5-2-13(28)27-4-1-3-24-27/h2,5-9,24H,1,3-4H2/b5-2-
InChIKeyHWGQUNHGMWSOQU-DJWKRKHSSA-N
XLogP3.19
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azetidine;(Z)-1-(azetidin-1-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 163708244
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 123351854
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 122518087
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one
CID 71493499
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;ethane
CID 166138058
1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid
CID 71494741
tert-butyl 4-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]piperazine-1-carboxylate
CID 129136164
[3-[(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
CID 122504696
3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 71247846
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
[1-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidin-3-yl]-methylcarbamic acid
CID 89402093
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide
CID 144523477

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrazolidin-1-ylprop-2-en-1-one?
The IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrazolidin-1-ylprop-2-en-1-one (CID 154689308) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrazolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrazolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrazolidin-1-ylprop-2-en-1-one is O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CCCN1.
What is the InChIKey of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrazolidin-1-ylprop-2-en-1-one?
The InChIKey is HWGQUNHGMWSOQU-DJWKRKHSSA-N. The full InChI is InChI=1S/C16H13F6N5O/c17-15(18,19)11-6-10(7-12(8-11)16(20,21)22)14-23-9-26(25-14)5-2-13(28)27-4-1-3-24-27/h2,5-9,24H,1,3-4H2/b5-2-.
What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrazolidin-1-ylprop-2-en-1-one?
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrazolidin-1-ylprop-2-en-1-one has a molecular weight of 405.30 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrazolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 154689308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).