[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate

C20H23ClN2O3 — CID 46693998

IUPAC[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1cc(C)c(C(=O)C(C)OC(=O)/C=C/c2c(C)nn(C)c2Cl)cc1C
InChIInChI=1S/C20H23ClN2O3/c1-11-9-13(3)17(10-12(11)2)19(25)15(5)26-18(24)8-7-16-14(4)22-23(6)20(16)21/h7-10,15H,1-6H3/b8-7+
InChIKeyCBOAQOPDXYAQBE-BQYQJAHWSA-N
MW374.87 g/mol
LogP4.13
Rot. Bonds5

About [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate

[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 46693998) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
PubChem CID46693998
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1cc(C)c(C(=O)C(C)OC(=O)/C=C/c2c(C)nn(C)c2Cl)cc1C
InChIInChI=1S/C20H23ClN2O3/c1-11-9-13(3)17(10-12(11)2)19(25)15(5)26-18(24)8-7-16-14(4)22-23(6)20(16)21/h7-10,15H,1-6H3/b8-7+
InChIKeyCBOAQOPDXYAQBE-BQYQJAHWSA-N
XLogP4.13
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46603136
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46694004
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792682
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
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 55496486
(3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 43040848
[(2R)-3-oxobutan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 7755668
butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 112725037
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 134011642
2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43355405
propan-2-yl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 43018413
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 55366119

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (CID 46693998) is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is Cc1cc(C)c(C(=O)C(C)OC(=O)/C=C/c2c(C)nn(C)c2Cl)cc1C.
What is the InChIKey of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is CBOAQOPDXYAQBE-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-11-9-13(3)17(10-12(11)2)19(25)15(5)26-18(24)8-7-16-14(4)22-23(6)20(16)21/h7-10,15H,1-6H3/b8-7+.
What are the key properties of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 374.87 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 46693998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).