(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methyl-2-(1-methylpyrazol-4-yl)pent-2-enoic acid

C20H17F6N5O2 — CID 166745043

IUPAC(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methyl-2-(1-methylpyrazol-4-yl)pent-2-enoic acid
SMILESCC(C)/C(=C(\C(=O)O)c1cnn(C)c1)n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H17F6N5O2/c1-10(2)16(15(18(32)33)12-7-28-30(3)8-12)31-9-27-17(29-31)11-4-13(19(21,22)23)6-14(5-11)20(24,25)26/h4-10H,1-3H3,(H,32,33)/b16-15+
InChIKeyMYBGISVASOTQLP-FOCLMDBBSA-N
MW473.38 g/mol
LogP4.83
Rot. Bonds5

About (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methyl-2-(1-methylpyrazol-4-yl)pent-2-enoic acid

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methyl-2-(1-methylpyrazol-4-yl)pent-2-enoic acid (PubChem CID 166745043) has the molecular formula C20H17F6N5O2 and a molecular weight of 473.38 g/mol. Its IUPAC name is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methyl-2-(1-methylpyrazol-4-yl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methyl-2-(1-methylpyrazol-4-yl)pent-2-enoic acid
PubChem CID166745043
Molecular FormulaC20H17F6N5O2
Molecular Weight473.38 g/mol
Exact Mass473.13
IUPAC Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methyl-2-(1-methylpyrazol-4-yl)pent-2-enoic acid
SMILESCC(C)/C(=C(\C(=O)O)c1cnn(C)c1)n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H17F6N5O2/c1-10(2)16(15(18(32)33)12-7-28-30(3)8-12)31-9-27-17(29-31)11-4-13(19(21,22)23)6-14(5-11)20(24,25)26/h4-10H,1-3H3,(H,32,33)/b16-15+
InChIKeyMYBGISVASOTQLP-FOCLMDBBSA-N
XLogP4.83
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 54.83
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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Related Compounds

propan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate
CID 123227707
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)propanoic acid
CID 138698846
propan-2-yl (E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 121367880
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 123351854
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
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide
CID 123970454
1-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide
CID 103723314
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;ethane
CID 166138058
2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid
CID 79728820
2-methyl-N-[2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)phenyl]propanamide
CID 175834547
(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
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methyl-2-(1-methylpyrazol-4-yl)pent-2-enoic acid?
The IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methyl-2-(1-methylpyrazol-4-yl)pent-2-enoic acid (CID 166745043) is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methyl-2-(1-methylpyrazol-4-yl)pent-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methyl-2-(1-methylpyrazol-4-yl)pent-2-enoic acid?
The canonical SMILES for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methyl-2-(1-methylpyrazol-4-yl)pent-2-enoic acid is CC(C)/C(=C(\C(=O)O)c1cnn(C)c1)n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methyl-2-(1-methylpyrazol-4-yl)pent-2-enoic acid?
The InChIKey is MYBGISVASOTQLP-FOCLMDBBSA-N. The full InChI is InChI=1S/C20H17F6N5O2/c1-10(2)16(15(18(32)33)12-7-28-30(3)8-12)31-9-27-17(29-31)11-4-13(19(21,22)23)6-14(5-11)20(24,25)26/h4-10H,1-3H3,(H,32,33)/b16-15+.
What are the key properties of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methyl-2-(1-methylpyrazol-4-yl)pent-2-enoic acid?
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methyl-2-(1-methylpyrazol-4-yl)pent-2-enoic acid has a molecular weight of 473.38 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methyl-2-(1-methylpyrazol-4-yl)pent-2-enoic acid is sourced from PubChem (CID 166745043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).