ethyl (Z)-3-[3-(trifluoromethyl)pyrazol-1-yl]prop-2-enoate

C9H9F3N2O2 — CID 46906569

IUPACethyl (Z)-3-[3-(trifluoromethyl)pyrazol-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2/c1-2-16-8(15)4-6-14-5-3-7(13-14)9(10,11)12/h3-6H,2H2,1H3/b6-4-
InChIKeyXDXJQVVWGQBQHL-XQRVVYSFSA-N
MW234.18 g/mol
LogP1.94
Rot. Bonds3

About ethyl (Z)-3-[3-(trifluoromethyl)pyrazol-1-yl]prop-2-enoate

ethyl (Z)-3-[3-(trifluoromethyl)pyrazol-1-yl]prop-2-enoate (PubChem CID 46906569) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is ethyl (Z)-3-[3-(trifluoromethyl)pyrazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[3-(trifluoromethyl)pyrazol-1-yl]prop-2-enoate
PubChem CID46906569
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Nameethyl (Z)-3-[3-(trifluoromethyl)pyrazol-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2/c1-2-16-8(15)4-6-14-5-3-7(13-14)9(10,11)12/h3-6H,2H2,1H3/b6-4-
InChIKeyXDXJQVVWGQBQHL-XQRVVYSFSA-N
XLogP1.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.94
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 2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 2064143
methyl 3-(3-methyl-1H-pyrazol-1-yl)propanoate
CID 786247
Ethyl 3-methyl-1H-pyrazole-1-acetate
CID 4578874
2-(3-Methyl-1h-pyrazol-1-yl)ethyl acetate
CID 129770727
Ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 23006092
methyl 2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 43411989
(2,2-Difluoro-2-fluorooxyethyl) 2,5-dimethylpyrazol-2-ium-1-carboxylate
CID 59850906
Ethyl 2-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 61715081
ethyl 2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)butanoate
CID 64661663
1,2-Dimethyl-3-(trifluoromethyl)pyrazol-1-ium;2,2,2-trifluoroacetate
CID 90013997
1-(Ethoxymethyl)-3-(trifluoromethyl)pyrazole
CID 91463534
1-(Ethoxymethyl)-5-(trifluoromethyl)pyrazole
CID 91560691

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[3-(trifluoromethyl)pyrazol-1-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[3-(trifluoromethyl)pyrazol-1-yl]prop-2-enoate (CID 46906569) is ethyl (Z)-3-[3-(trifluoromethyl)pyrazol-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[3-(trifluoromethyl)pyrazol-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[3-(trifluoromethyl)pyrazol-1-yl]prop-2-enoate is CCOC(=O)/C=C\n1ccc(C(F)(F)F)n1.
What is the InChIKey of ethyl (Z)-3-[3-(trifluoromethyl)pyrazol-1-yl]prop-2-enoate?
The InChIKey is XDXJQVVWGQBQHL-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-2-16-8(15)4-6-14-5-3-7(13-14)9(10,11)12/h3-6H,2H2,1H3/b6-4-.
What are the key properties of ethyl (Z)-3-[3-(trifluoromethyl)pyrazol-1-yl]prop-2-enoate?
ethyl (Z)-3-[3-(trifluoromethyl)pyrazol-1-yl]prop-2-enoate has a molecular weight of 234.18 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[3-(trifluoromethyl)pyrazol-1-yl]prop-2-enoate is sourced from PubChem (CID 46906569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).