ethyl (E)-3-[1-(difluoromethyl)-5-methylpyrazol-3-yl]prop-2-enoate

C10H12F2N2O2 — CID 162721833

IUPACethyl (E)-3-[1-(difluoromethyl)-5-methylpyrazol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C)n(C(F)F)n1
InChIInChI=1S/C10H12F2N2O2/c1-3-16-9(15)5-4-8-6-7(2)14(13-8)10(11)12/h4-6,10H,3H2,1-2H3/b5-4+
InChIKeyMWAZLFBDLFREKX-SNAWJCMRSA-N
MW230.21 g/mol
LogP2.16
Rot. Bonds4

About ethyl (E)-3-[1-(difluoromethyl)-5-methylpyrazol-3-yl]prop-2-enoate

ethyl (E)-3-[1-(difluoromethyl)-5-methylpyrazol-3-yl]prop-2-enoate (PubChem CID 162721833) has the molecular formula C10H12F2N2O2 and a molecular weight of 230.21 g/mol. Its IUPAC name is ethyl (E)-3-[1-(difluoromethyl)-5-methylpyrazol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-(difluoromethyl)-5-methylpyrazol-3-yl]prop-2-enoate
PubChem CID162721833
Molecular FormulaC10H12F2N2O2
Molecular Weight230.21 g/mol
Exact Mass230.09
IUPAC Nameethyl (E)-3-[1-(difluoromethyl)-5-methylpyrazol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C)n(C(F)F)n1
InChIInChI=1S/C10H12F2N2O2/c1-3-16-9(15)5-4-8-6-7(2)14(13-8)10(11)12/h4-6,10H,3H2,1-2H3/b5-4+
InChIKeyMWAZLFBDLFREKX-SNAWJCMRSA-N
XLogP2.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 52.16
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-(difluoromethyl)-5-methylpyrazol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-(difluoromethyl)-5-methylpyrazol-3-yl]prop-2-enoate (CID 162721833) is ethyl (E)-3-[1-(difluoromethyl)-5-methylpyrazol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-(difluoromethyl)-5-methylpyrazol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-(difluoromethyl)-5-methylpyrazol-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1cc(C)n(C(F)F)n1.
What is the InChIKey of ethyl (E)-3-[1-(difluoromethyl)-5-methylpyrazol-3-yl]prop-2-enoate?
The InChIKey is MWAZLFBDLFREKX-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H12F2N2O2/c1-3-16-9(15)5-4-8-6-7(2)14(13-8)10(11)12/h4-6,10H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-3-[1-(difluoromethyl)-5-methylpyrazol-3-yl]prop-2-enoate?
ethyl (E)-3-[1-(difluoromethyl)-5-methylpyrazol-3-yl]prop-2-enoate has a molecular weight of 230.21 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-(difluoromethyl)-5-methylpyrazol-3-yl]prop-2-enoate is sourced from PubChem (CID 162721833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).