methyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate

C23H25N3O4 — CID 9068843

IUPACmethyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCc2c(C)nn(-c3cccc(OC)c3)c2C)cc1
InChIInChI=1S/C23H25N3O4/c1-15-21(16(2)26(25-15)19-6-5-7-20(14-19)29-3)12-13-22(27)24-18-10-8-17(9-11-18)23(28)30-4/h5-11,14H,12-13H2,1-4H3,(H,24,27)
InChIKeyNKHLFWLNWKWJJM-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.86
Rot. Bonds7

About methyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate

methyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate (PubChem CID 9068843) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate
PubChem CID9068843
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namemethyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCc2c(C)nn(-c3cccc(OC)c3)c2C)cc1
InChIInChI=1S/C23H25N3O4/c1-15-21(16(2)26(25-15)19-6-5-7-20(14-19)29-3)12-13-22(27)24-18-10-8-17(9-11-18)23(28)30-4/h5-11,14H,12-13H2,1-4H3,(H,24,27)
InChIKeyNKHLFWLNWKWJJM-UHFFFAOYSA-N
XLogP3.86
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 9039927
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 9399075
3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 9033059
N-[(4-chlorophenyl)methyl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 9042472
methyl 4-[[4-(3-methoxyphenyl)-4-oxobutanoyl]amino]benzoate
CID 110424348
1-tert-butyl-3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]thiourea
CID 9426041
N'-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoyl]furan-2-carbohydrazide
CID 9367140
2-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 114799021
methyl 4-[3-[6-ethoxy-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate
CID 50796355
methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760298
[(2R)-1-amino-1-oxopropan-2-yl] 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 8732968
3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-propylpiperidin-1-ium-4-yl)propanamide
CID 9293252

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate (CID 9068843) is methyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCc2c(C)nn(-c3cccc(OC)c3)c2C)cc1.
What is the InChIKey of methyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate?
The InChIKey is NKHLFWLNWKWJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15-21(16(2)26(25-15)19-6-5-7-20(14-19)29-3)12-13-22(27)24-18-10-8-17(9-11-18)23(28)30-4/h5-11,14H,12-13H2,1-4H3,(H,24,27).
What are the key properties of methyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate?
methyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate has a molecular weight of 407.47 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate is sourced from PubChem (CID 9068843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).