methyl 2-[benzyl-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetate

C20H18ClN3O3 — CID 55992209

IUPACmethyl 2-[benzyl-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)c1cc(-c2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C20H18ClN3O3/c1-27-19(25)13-24(12-14-6-3-2-4-7-14)20(26)18-11-17(22-23-18)15-8-5-9-16(21)10-15/h2-11H,12-13H2,1H3,(H,22,23)
InChIKeyLUCGRFLUGQEPHM-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.55
Rot. Bonds6

About methyl 2-[benzyl-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetate

methyl 2-[benzyl-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetate (PubChem CID 55992209) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is methyl 2-[benzyl-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetate
PubChem CID55992209
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Namemethyl 2-[benzyl-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)c1cc(-c2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C20H18ClN3O3/c1-27-19(25)13-24(12-14-6-3-2-4-7-14)20(26)18-11-17(22-23-18)15-8-5-9-16(21)10-15/h2-11H,12-13H2,1H3,(H,22,23)
InChIKeyLUCGRFLUGQEPHM-UHFFFAOYSA-N
XLogP3.55
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[benzyl-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetate (CID 55992209) is methyl 2-[benzyl-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[benzyl-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[benzyl-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetate is COC(=O)CN(Cc1ccccc1)C(=O)c1cc(-c2cccc(Cl)c2)n[nH]1.
What is the InChIKey of methyl 2-[benzyl-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetate?
The InChIKey is LUCGRFLUGQEPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-27-19(25)13-24(12-14-6-3-2-4-7-14)20(26)18-11-17(22-23-18)15-8-5-9-16(21)10-15/h2-11H,12-13H2,1H3,(H,22,23).
What are the key properties of methyl 2-[benzyl-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetate?
methyl 2-[benzyl-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetate has a molecular weight of 383.84 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetate is sourced from PubChem (CID 55992209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).