ethyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate

C10H11F3N2O2 — CID 168800455

IUPACethyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnn(C)c1C(F)(F)F
InChIInChI=1S/C10H11F3N2O2/c1-3-17-8(16)5-4-7-6-14-15(2)9(7)10(11,12)13/h4-6H,3H2,1-2H3/b5-4+
InChIKeyQVPYCSLBOOCBHD-SNAWJCMRSA-N
MW248.20 g/mol
LogP2.02
Rot. Bonds3

About ethyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate

ethyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 168800455) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is ethyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
PubChem CID168800455
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Nameethyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnn(C)c1C(F)(F)F
InChIInChI=1S/C10H11F3N2O2/c1-3-17-8(16)5-4-7-6-14-15(2)9(7)10(11,12)13/h4-6H,3H2,1-2H3/b5-4+
InChIKeyQVPYCSLBOOCBHD-SNAWJCMRSA-N
XLogP2.02
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 ≤ 52.02
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate (CID 168800455) is ethyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate is CCOC(=O)/C=C/c1cnn(C)c1C(F)(F)F.
What is the InChIKey of ethyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is QVPYCSLBOOCBHD-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-3-17-8(16)5-4-7-6-14-15(2)9(7)10(11,12)13/h4-6H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
ethyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 248.20 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 168800455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).