[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate

C23H23N3O3 — CID 8893423

IUPAC[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1cc(-c2ccc(C)cc2)nn1-c1ccccc1
InChIInChI=1S/C23H23N3O3/c1-16(2)13-23(28)29-15-22(27)24-21-14-20(18-11-9-17(3)10-12-18)25-26(21)19-7-5-4-6-8-19/h4-14H,15H2,1-3H3,(H,24,27)
InChIKeyVDHCNRZHTLXYEG-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.30
Rot. Bonds6

About [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate

[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 8893423) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID8893423
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1cc(-c2ccc(C)cc2)nn1-c1ccccc1
InChIInChI=1S/C23H23N3O3/c1-16(2)13-23(28)29-15-22(27)24-21-14-20(18-11-9-17(3)10-12-18)25-26(21)19-7-5-4-6-8-19/h4-14H,15H2,1-3H3,(H,24,27)
InChIKeyVDHCNRZHTLXYEG-UHFFFAOYSA-N
XLogP4.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.30
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-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985543
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 46641122
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 16522577
[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759291
2-O-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505614
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 24579203
N'-(3-methylbutan-2-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]butanediamide
CID 5131615
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 9487657
N'-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-N-pentylpentanediamide
CID 4543622
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate
CID 30404395
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 4847057
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 55374030

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate (CID 8893423) is [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)Nc1cc(-c2ccc(C)cc2)nn1-c1ccccc1.
What is the InChIKey of [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is VDHCNRZHTLXYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-16(2)13-23(28)29-15-22(27)24-21-14-20(18-11-9-17(3)10-12-18)25-26(21)19-7-5-4-6-8-19/h4-14H,15H2,1-3H3,(H,24,27).
What are the key properties of [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate?
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 389.46 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 8893423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).