[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

C21H18FN3O3 — CID 7485594

IUPAC[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCc1cc(NC(=O)COC(=O)/C=C/c2ccccc2F)n(-c2ccccc2)n1
InChIInChI=1S/C21H18FN3O3/c1-15-13-19(25(24-15)17-8-3-2-4-9-17)23-20(26)14-28-21(27)12-11-16-7-5-6-10-18(16)22/h2-13H,14H2,1H3,(H,23,26)/b12-11+
InChIKeyPQZVZKGZSQPSRC-VAWYXSNFSA-N
MW379.39 g/mol
LogP3.51
Rot. Bonds6

About [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 7485594) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID7485594
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCc1cc(NC(=O)COC(=O)/C=C/c2ccccc2F)n(-c2ccccc2)n1
InChIInChI=1S/C21H18FN3O3/c1-15-13-19(25(24-15)17-8-3-2-4-9-17)23-20(26)14-28-21(27)12-11-16-7-5-6-10-18(16)22/h2-13H,14H2,1H3,(H,23,26)/b12-11+
InChIKeyPQZVZKGZSQPSRC-VAWYXSNFSA-N
XLogP3.51
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 7485594) is [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is Cc1cc(NC(=O)COC(=O)/C=C/c2ccccc2F)n(-c2ccccc2)n1.
What is the InChIKey of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is PQZVZKGZSQPSRC-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-15-13-19(25(24-15)17-8-3-2-4-9-17)23-20(26)14-28-21(27)12-11-16-7-5-6-10-18(16)22/h2-13H,14H2,1H3,(H,23,26)/b12-11+.
What are the key properties of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 379.39 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7485594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).