methyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate

C16H14FN3O2 — CID 60601149

IUPACmethyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C\c1c(C)nn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C16H14FN3O2/c1-10-15(8-12(9-18)16(21)22-3)11(2)20(19-10)14-6-4-13(17)5-7-14/h4-8H,1-3H3/b12-8-
InChIKeyKODWUNVSNUXZGQ-WQLSENKSSA-N
MW299.31 g/mol
LogP2.71
Rot. Bonds3

About methyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate

methyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 60601149) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
PubChem CID60601149
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Namemethyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C\c1c(C)nn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C16H14FN3O2/c1-10-15(8-12(9-18)16(21)22-3)11(2)20(19-10)14-6-4-13(17)5-7-14/h4-8H,1-3H3/b12-8-
InChIKeyKODWUNVSNUXZGQ-WQLSENKSSA-N
XLogP2.71
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate (CID 60601149) is methyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate is COC(=O)/C(C#N)=C\c1c(C)nn(-c2ccc(F)cc2)c1C.
What is the InChIKey of methyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The InChIKey is KODWUNVSNUXZGQ-WQLSENKSSA-N. The full InChI is InChI=1S/C16H14FN3O2/c1-10-15(8-12(9-18)16(21)22-3)11(2)20(19-10)14-6-4-13(17)5-7-14/h4-8H,1-3H3/b12-8-.
What are the key properties of methyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
methyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 299.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 60601149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).