methyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate

C21H21N3O4 — CID 51329846

IUPACmethyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)Cc2cnn(-c3ccccc3)c2)ccc1OC
InChIInChI=1S/C21H21N3O4/c1-27-19-9-8-15(10-18(19)21(26)28-2)12-22-20(25)11-16-13-23-24(14-16)17-6-4-3-5-7-17/h3-10,13-14H,11-12H2,1-2H3,(H,22,25)
InChIKeyMOWSWGXRNNQJQX-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.53
Rot. Bonds7

About methyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate

methyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate (PubChem CID 51329846) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate
PubChem CID51329846
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)Cc2cnn(-c3ccccc3)c2)ccc1OC
InChIInChI=1S/C21H21N3O4/c1-27-19-9-8-15(10-18(19)21(26)28-2)12-22-20(25)11-16-13-23-24(14-16)17-6-4-3-5-7-17/h3-10,13-14H,11-12H2,1-2H3,(H,22,25)
InChIKeyMOWSWGXRNNQJQX-UHFFFAOYSA-N
XLogP2.53
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate
CID 18152301
N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 18152786
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 35369573
methyl 2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]acetate
CID 47141661
2-(4-ethoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 26078765
N-[2,5-dimethoxy-4-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]phenyl]benzamide
CID 16614506
N-[(4-cyanophenyl)methyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 134035531
N-[(5-chloro-2-methoxyphenyl)methyl]-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetamide
CID 87014722
methyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate
CID 27817613
2-(1-phenylpyrazol-4-yl)-N-propylacetamide
CID 18146665
methyl 2-methoxy-5-[[[2-(methylamino)acetyl]amino]methyl]benzoate
CID 119726463
4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 42031359

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate (CID 51329846) is methyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate is COC(=O)c1cc(CNC(=O)Cc2cnn(-c3ccccc3)c2)ccc1OC.
What is the InChIKey of methyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate?
The InChIKey is MOWSWGXRNNQJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-27-19-9-8-15(10-18(19)21(26)28-2)12-22-20(25)11-16-13-23-24(14-16)17-6-4-3-5-7-17/h3-10,13-14H,11-12H2,1-2H3,(H,22,25).
What are the key properties of methyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate?
methyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate has a molecular weight of 379.42 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 51329846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).