[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

C22H21N3O3 — CID 7860706

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C22H21N3O3/c1-16-22(17(2)25(24-16)19-11-7-4-8-12-19)23-20(26)15-28-21(27)14-13-18-9-5-3-6-10-18/h3-14H,15H2,1-2H3,(H,23,26)/b14-13+
InChIKeyFOQXVAHOIXVRFP-BUHFOSPRSA-N
MW375.43 g/mol
LogP3.68
Rot. Bonds6

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 7860706) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID7860706
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C22H21N3O3/c1-16-22(17(2)25(24-16)19-11-7-4-8-12-19)23-20(26)15-28-21(27)14-13-18-9-5-3-6-10-18/h3-14H,15H2,1-2H3,(H,23,26)/b14-13+
InChIKeyFOQXVAHOIXVRFP-BUHFOSPRSA-N
XLogP3.68
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.68
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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Related Compounds

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 71953349
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-pent-2-enoate
CID 8673432
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 6219875
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 40577688
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849371
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608076
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 4857375
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 7669774
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775838
[2-(methylamino)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 3670782
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] butanoate
CID 7796847
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 8600801

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 7860706) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)/C=C/c1ccccc1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is FOQXVAHOIXVRFP-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-16-22(17(2)25(24-16)19-11-7-4-8-12-19)23-20(26)15-28-21(27)14-13-18-9-5-3-6-10-18/h3-14H,15H2,1-2H3,(H,23,26)/b14-13+.
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 375.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 7860706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).