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

C24H19FN4O2 — CID 18206030

IUPAC(1-cyanoindolizin-2-yl)methyl (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OCc1cn2ccccc2c1C#N
InChIInChI=1S/C24H19FN4O2/c1-16-21(17(2)29(27-16)20-8-6-19(25)7-9-20)10-11-24(30)31-15-18-14-28-12-4-3-5-23(28)22(18)13-26/h3-12,14H,15H2,1-2H3/b11-10+
InChIKeyDMYOYDQUVZFOOH-ZHACJKMWSA-N
MW414.44 g/mol
LogP4.51
Rot. Bonds5

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

(1-cyanoindolizin-2-yl)methyl (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 18206030) has the molecular formula C24H19FN4O2 and a molecular weight of 414.44 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
PubChem CID18206030
Molecular FormulaC24H19FN4O2
Molecular Weight414.44 g/mol
Exact Mass414.15
IUPAC Name(1-cyanoindolizin-2-yl)methyl (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OCc1cn2ccccc2c1C#N
InChIInChI=1S/C24H19FN4O2/c1-16-21(17(2)29(27-16)20-8-6-19(25)7-9-20)10-11-24(30)31-15-18-14-28-12-4-3-5-23(28)22(18)13-26/h3-12,14H,15H2,1-2H3/b11-10+
InChIKeyDMYOYDQUVZFOOH-ZHACJKMWSA-N
XLogP4.51
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (1-cyanoindolizin-2-yl)methyl (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate (CID 18206030) is (1-cyanoindolizin-2-yl)methyl (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OCc1cn2ccccc2c1C#N.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The InChIKey is DMYOYDQUVZFOOH-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H19FN4O2/c1-16-21(17(2)29(27-16)20-8-6-19(25)7-9-20)10-11-24(30)31-15-18-14-28-12-4-3-5-23(28)22(18)13-26/h3-12,14H,15H2,1-2H3/b11-10+.
What are the key properties of (1-cyanoindolizin-2-yl)methyl (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
(1-cyanoindolizin-2-yl)methyl (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 414.44 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 18206030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).