methyl 3-[2-[3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]ethynyl]benzoate

C24H23N3O3 — CID 30750673

IUPACmethyl 3-[2-[3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)CCn3nc(C)cc3C)c2)c1
InChIInChI=1S/C24H23N3O3/c1-17-14-18(2)27(26-17)13-12-23(28)25-22-9-5-7-20(16-22)11-10-19-6-4-8-21(15-19)24(29)30-3/h4-9,14-16H,12-13H2,1-3H3,(H,25,28)
InChIKeyASXISYJRDDDHEA-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.72
Rot. Bonds5

About methyl 3-[2-[3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]ethynyl]benzoate (PubChem CID 30750673) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is methyl 3-[2-[3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]ethynyl]benzoate
PubChem CID30750673
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Namemethyl 3-[2-[3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)CCn3nc(C)cc3C)c2)c1
InChIInChI=1S/C24H23N3O3/c1-17-14-18(2)27(26-17)13-12-23(28)25-22-9-5-7-20(16-22)11-10-19-6-4-8-21(15-19)24(29)30-3/h4-9,14-16H,12-13H2,1-3H3,(H,25,28)
InChIKeyASXISYJRDDDHEA-UHFFFAOYSA-N
XLogP3.72
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate
CID 46548364
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
N-[5-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-2-methoxyphenyl]benzamide
CID 46323299
methyl 3-[2-[3-(3-pyridin-3-ylpropanoylamino)phenyl]ethynyl]benzoate
CID 134048158
N-(2,6-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 19553862
3-(3,5-dimethylpyrazol-1-yl)-N-pyridin-3-ylpropanamide
CID 15943466
methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18290502
methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate
CID 18283964
methyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate
CID 55531556
methyl 3-[2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]ethynyl]benzoate
CID 46633235
4-(3,5-dimethylpyrazol-1-yl)-N-phenylbutanamide
CID 39730494

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]ethynyl]benzoate (CID 30750673) is methyl 3-[2-[3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)CCn3nc(C)cc3C)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]ethynyl]benzoate?
The InChIKey is ASXISYJRDDDHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-17-14-18(2)27(26-17)13-12-23(28)25-22-9-5-7-20(16-22)11-10-19-6-4-8-21(15-19)24(29)30-3/h4-9,14-16H,12-13H2,1-3H3,(H,25,28).
What are the key properties of methyl 3-[2-[3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]ethynyl]benzoate has a molecular weight of 401.47 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 30750673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).