ethyl (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]-2-bromoprop-2-enoate

C16H11BrF6N2O2 — CID 156695941

IUPACethyl (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]-2-bromoprop-2-enoate
SMILESCCOC(=O)/C(Br)=C/n1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C16H11BrF6N2O2/c1-2-27-14(26)13(17)8-25-7-10(6-24-25)9-3-11(15(18,19)20)5-12(4-9)16(21,22)23/h3-8H,2H2,1H3/b13-8-
InChIKeyTXUUOVKCVOZMDY-JYRVWZFOSA-N
MW457.17 g/mol
LogP5.34
Rot. Bonds4

About ethyl (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]-2-bromoprop-2-enoate

ethyl (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]-2-bromoprop-2-enoate (PubChem CID 156695941) has the molecular formula C16H11BrF6N2O2 and a molecular weight of 457.17 g/mol. Its IUPAC name is ethyl (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]-2-bromoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]-2-bromoprop-2-enoate
PubChem CID156695941
Molecular FormulaC16H11BrF6N2O2
Molecular Weight457.17 g/mol
Exact Mass455.99
IUPAC Nameethyl (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]-2-bromoprop-2-enoate
SMILESCCOC(=O)/C(Br)=C/n1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C16H11BrF6N2O2/c1-2-27-14(26)13(17)8-25-7-10(6-24-25)9-3-11(15(18,19)20)5-12(4-9)16(21,22)23/h3-8H,2H2,1H3/b13-8-
InChIKeyTXUUOVKCVOZMDY-JYRVWZFOSA-N
XLogP5.34
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.17
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 156695946
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide
CID 123148112
ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate
CID 18370574
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 76738963
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 2805607
ethyl 3-amino-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 178139631
ethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133097887
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
ethyl 3-pyridin-3-yl-5-(trifluoromethyl)benzoate
CID 46317775
ethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
CID 87239785
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]-2-bromoprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]-2-bromoprop-2-enoate (CID 156695941) is ethyl (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]-2-bromoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]-2-bromoprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]-2-bromoprop-2-enoate is CCOC(=O)/C(Br)=C/n1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of ethyl (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]-2-bromoprop-2-enoate?
The InChIKey is TXUUOVKCVOZMDY-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H11BrF6N2O2/c1-2-27-14(26)13(17)8-25-7-10(6-24-25)9-3-11(15(18,19)20)5-12(4-9)16(21,22)23/h3-8H,2H2,1H3/b13-8-.
What are the key properties of ethyl (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]-2-bromoprop-2-enoate?
ethyl (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]-2-bromoprop-2-enoate has a molecular weight of 457.17 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]-2-bromoprop-2-enoate is sourced from PubChem (CID 156695941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).