[2-(4-benzamidophenyl)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate

C23H20ClN3O4 — CID 42332821

IUPAC[2-(4-benzamidophenyl)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)OCC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H20ClN3O4/c1-15-19(22(24)27(2)26-15)12-13-21(29)31-14-20(28)16-8-10-18(11-9-16)25-23(30)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,25,30)/b13-12+
InChIKeyQWTUMQZGPUSUOC-OUKQBFOZSA-N
MW437.88 g/mol
LogP4.07
Rot. Bonds7

About [2-(4-benzamidophenyl)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate

[2-(4-benzamidophenyl)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 42332821) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is [2-(4-benzamidophenyl)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-benzamidophenyl)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
PubChem CID42332821
Molecular FormulaC23H20ClN3O4
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC Name[2-(4-benzamidophenyl)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)OCC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H20ClN3O4/c1-15-19(22(24)27(2)26-15)12-13-21(29)31-14-20(28)16-8-10-18(11-9-16)25-23(30)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,25,30)/b13-12+
InChIKeyQWTUMQZGPUSUOC-OUKQBFOZSA-N
XLogP4.07
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 42327976
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8575048
phenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4289191
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583271
[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792494
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46694259
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46545064
3-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]oxypropyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46694122
[2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 55552937
[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8987117
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-phenylmethoxyprop-2-enamide
CID 74626756
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55309626

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzamidophenyl)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(4-benzamidophenyl)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (CID 42332821) is [2-(4-benzamidophenyl)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-benzamidophenyl)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(4-benzamidophenyl)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is Cc1nn(C)c(Cl)c1/C=C/C(=O)OCC(=O)c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(4-benzamidophenyl)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is QWTUMQZGPUSUOC-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H20ClN3O4/c1-15-19(22(24)27(2)26-15)12-13-21(29)31-14-20(28)16-8-10-18(11-9-16)25-23(30)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,25,30)/b13-12+.
What are the key properties of [2-(4-benzamidophenyl)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
[2-(4-benzamidophenyl)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 437.88 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzamidophenyl)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 42332821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).