propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate

C20H17F6N5O2 — CID 86581091

IUPACpropan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate
SMILESCC(C)OC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cnn(C)c1
InChIInChI=1S/C20H17F6N5O2/c1-11(2)33-18(32)16(13-7-28-30(3)8-13)9-31-10-27-17(29-31)12-4-14(19(21,22)23)6-15(5-12)20(24,25)26/h4-11H,1-3H3/b16-9+
InChIKeyXAQMCBWMSRZNDJ-CXUHLZMHSA-N
MW473.38 g/mol
LogP4.67
Rot. Bonds5

About propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate

propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate (PubChem CID 86581091) has the molecular formula C20H17F6N5O2 and a molecular weight of 473.38 g/mol. Its IUPAC name is propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate
PubChem CID86581091
Molecular FormulaC20H17F6N5O2
Molecular Weight473.38 g/mol
Exact Mass473.13
IUPAC Namepropan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate
SMILESCC(C)OC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cnn(C)c1
InChIInChI=1S/C20H17F6N5O2/c1-11(2)33-18(32)16(13-7-28-30(3)8-13)9-31-10-27-17(29-31)12-4-14(19(21,22)23)6-15(5-12)20(24,25)26/h4-11H,1-3H3/b16-9+
InChIKeyXAQMCBWMSRZNDJ-CXUHLZMHSA-N
XLogP4.67
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate (CID 86581091) is propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate is CC(C)OC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cnn(C)c1.
What is the InChIKey of propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate?
The InChIKey is XAQMCBWMSRZNDJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H17F6N5O2/c1-11(2)33-18(32)16(13-7-28-30(3)8-13)9-31-10-27-17(29-31)12-4-14(19(21,22)23)6-15(5-12)20(24,25)26/h4-11H,1-3H3/b16-9+.
What are the key properties of propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate?
propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate has a molecular weight of 473.38 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 86581091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).