ethyl (Z)-4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)but-2-enoate

C10H11F3N2O2 — CID 134859356

IUPACethyl (Z)-4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)but-2-enoate
SMILESCCOC(=O)/C=C(/c1cnn(C)c1)C(F)(F)F
InChIInChI=1S/C10H11F3N2O2/c1-3-17-9(16)4-8(10(11,12)13)7-5-14-15(2)6-7/h4-6H,3H2,1-2H3/b8-4-
InChIKeyICSKNZKZNQUDGW-YWEYNIOJSA-N
MW248.20 g/mol
LogP1.93
Rot. Bonds3

About ethyl (Z)-4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)but-2-enoate

ethyl (Z)-4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)but-2-enoate (PubChem CID 134859356) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is ethyl (Z)-4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)but-2-enoate
PubChem CID134859356
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Nameethyl (Z)-4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)but-2-enoate
SMILESCCOC(=O)/C=C(/c1cnn(C)c1)C(F)(F)F
InChIInChI=1S/C10H11F3N2O2/c1-3-17-9(16)4-8(10(11,12)13)7-5-14-15(2)6-7/h4-6H,3H2,1-2H3/b8-4-
InChIKeyICSKNZKZNQUDGW-YWEYNIOJSA-N
XLogP1.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.93
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

(2Z)-3-fluoro-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 155970805
(2E)-3-[1-(2,2-difluoroethyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 19622870
tert-butyl (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoate
CID 135343313
[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
CID 138634765
prop-2-enoyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
CID 138634768
ethyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
CID 138669590
[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] 2,2-dimethylpropanoate
CID 138669592
1-O-tert-butyl 4-O-ethyl 5-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 146402161
ethyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
CID 168800455
ethyl (E)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
CID 168907662
(E)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid
CID 169713223
tert-butyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
CID 172536412

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)but-2-enoate?
The IUPAC name of ethyl (Z)-4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)but-2-enoate (CID 134859356) is ethyl (Z)-4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)but-2-enoate?
The canonical SMILES for ethyl (Z)-4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)but-2-enoate is CCOC(=O)/C=C(/c1cnn(C)c1)C(F)(F)F.
What is the InChIKey of ethyl (Z)-4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)but-2-enoate?
The InChIKey is ICSKNZKZNQUDGW-YWEYNIOJSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-3-17-9(16)4-8(10(11,12)13)7-5-14-15(2)6-7/h4-6H,3H2,1-2H3/b8-4-.
What are the key properties of ethyl (Z)-4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)but-2-enoate?
ethyl (Z)-4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)but-2-enoate has a molecular weight of 248.20 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)but-2-enoate is sourced from PubChem (CID 134859356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).