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

C20H18ClN3O4 — CID 19400604

IUPACmethyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(NC(=O)COc2ccc(Cl)cc2)cn1
InChIInChI=1S/C20H18ClN3O4/c1-27-20(26)18-5-3-2-4-14(18)11-24-12-16(10-22-24)23-19(25)13-28-17-8-6-15(21)7-9-17/h2-10,12H,11,13H2,1H3,(H,23,25)
InChIKeyJMDCFKQYCWNFCB-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.39
Rot. Bonds7

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

methyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19400604) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is methyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate
PubChem CID19400604
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Namemethyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(NC(=O)COc2ccc(Cl)cc2)cn1
InChIInChI=1S/C20H18ClN3O4/c1-27-20(26)18-5-3-2-4-14(18)11-24-12-16(10-22-24)23-19(25)13-28-17-8-6-15(21)7-9-17/h2-10,12H,11,13H2,1H3,(H,23,25)
InChIKeyJMDCFKQYCWNFCB-UHFFFAOYSA-N
XLogP3.39
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

2-(4-chlorophenoxy)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19397606
methyl 2-[[4-[(2-chlorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402203
methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344672
methyl 2-[[4-[(5-chloro-2-methoxybenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402411
methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344649
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-naphthalen-2-yloxyacetamide
CID 19407577
N-(1-benzylpyrazol-4-yl)-2-(4-bromophenoxy)acetamide
CID 55947961
N-(1-benzylpyrazol-4-yl)-2-(4-iodophenoxy)acetamide
CID 60552699
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]benzoate
CID 721359
2-[4-[[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]amino]pyrazol-1-yl]acetamide
CID 55848282
methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344655
methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate
CID 19344638

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate (CID 19400604) is methyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1cc(NC(=O)COc2ccc(Cl)cc2)cn1.
What is the InChIKey of methyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate?
The InChIKey is JMDCFKQYCWNFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-27-20(26)18-5-3-2-4-14(18)11-24-12-16(10-22-24)23-19(25)13-28-17-8-6-15(21)7-9-17/h2-10,12H,11,13H2,1H3,(H,23,25).
What are the key properties of methyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 399.83 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19400604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).