[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

C24H24FN3O3 — CID 7485415

IUPAC[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)/C=C/c2ccccc2F)n(-c2ccccc2)n1
InChIInChI=1S/C24H24FN3O3/c1-24(2,3)20-15-21(28(27-20)18-10-5-4-6-11-18)26-22(29)16-31-23(30)14-13-17-9-7-8-12-19(17)25/h4-15H,16H2,1-3H3,(H,26,29)/b14-13+
InChIKeyYPWNOOITNSCBRV-BUHFOSPRSA-N
MW421.47 g/mol
LogP4.50
Rot. Bonds6

About [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 7485415) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID7485415
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)/C=C/c2ccccc2F)n(-c2ccccc2)n1
InChIInChI=1S/C24H24FN3O3/c1-24(2,3)20-15-21(28(27-20)18-10-5-4-6-11-18)26-22(29)16-31-23(30)14-13-17-9-7-8-12-19(17)25/h4-15H,16H2,1-3H3,(H,26,29)/b14-13+
InChIKeyYPWNOOITNSCBRV-BUHFOSPRSA-N
XLogP4.50
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.50
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-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 7485415) is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is CC(C)(C)c1cc(NC(=O)COC(=O)/C=C/c2ccccc2F)n(-c2ccccc2)n1.
What is the InChIKey of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is YPWNOOITNSCBRV-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-24(2,3)20-15-21(28(27-20)18-10-5-4-6-11-18)26-22(29)16-31-23(30)14-13-17-9-7-8-12-19(17)25/h4-15H,16H2,1-3H3,(H,26,29)/b14-13+.
What are the key properties of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 421.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7485415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).