methyl 4-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate

C20H19N3O3 — CID 18152301

IUPACmethyl 4-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)Cc2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C20H19N3O3/c1-26-20(25)17-9-7-15(8-10-17)12-21-19(24)11-16-13-22-23(14-16)18-5-3-2-4-6-18/h2-10,13-14H,11-12H2,1H3,(H,21,24)
InChIKeyXRDOWNZLBHHGKV-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.52
Rot. Bonds6

About methyl 4-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate

methyl 4-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate (PubChem CID 18152301) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 4-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate
PubChem CID18152301
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Namemethyl 4-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)Cc2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C20H19N3O3/c1-26-20(25)17-9-7-15(8-10-17)12-21-19(24)11-16-13-22-23(14-16)18-5-3-2-4-6-18/h2-10,13-14H,11-12H2,1H3,(H,21,24)
InChIKeyXRDOWNZLBHHGKV-UHFFFAOYSA-N
XLogP2.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate
CID 51329846
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 35369573
N-[(4-cyanophenyl)methyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 134035531
methyl 2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]acetate
CID 47141661
2-(4-ethoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 26078765
4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-N-(1-phenylpyrazol-4-yl)benzamide
CID 86848803
N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 18152786
2-(1-phenylpyrazol-4-yl)-N-propylacetamide
CID 18146665
4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid
CID 84589243
methyl 4-[[[2-(2-methylphenyl)acetyl]amino]methyl]benzoate
CID 18189793
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 51982797
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 31544557

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate (CID 18152301) is methyl 4-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)Cc2cnn(-c3ccccc3)c2)cc1.
What is the InChIKey of methyl 4-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate?
The InChIKey is XRDOWNZLBHHGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-26-20(25)17-9-7-15(8-10-17)12-21-19(24)11-16-13-22-23(14-16)18-5-3-2-4-6-18/h2-10,13-14H,11-12H2,1H3,(H,21,24).
What are the key properties of methyl 4-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate?
methyl 4-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate has a molecular weight of 349.39 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 18152301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).