methyl 2-[3-[[2-(3-chloro-2-fluoroanilino)-2-oxoacetyl]amino]pyrazol-1-yl]acetate

C14H12ClFN4O4 — CID 167819155

IUPACmethyl 2-[3-[[2-(3-chloro-2-fluoroanilino)-2-oxoacetyl]amino]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1ccc(NC(=O)C(=O)Nc2cccc(Cl)c2F)n1
InChIInChI=1S/C14H12ClFN4O4/c1-24-11(21)7-20-6-5-10(19-20)18-14(23)13(22)17-9-4-2-3-8(15)12(9)16/h2-6H,7H2,1H3,(H,17,22)(H,18,19,23)
InChIKeyRCEFBFAPTDVZEK-UHFFFAOYSA-N
MW354.73 g/mol
LogP1.43
Rot. Bonds4

About methyl 2-[3-[[2-(3-chloro-2-fluoroanilino)-2-oxoacetyl]amino]pyrazol-1-yl]acetate

methyl 2-[3-[[2-(3-chloro-2-fluoroanilino)-2-oxoacetyl]amino]pyrazol-1-yl]acetate (PubChem CID 167819155) has the molecular formula C14H12ClFN4O4 and a molecular weight of 354.73 g/mol. Its IUPAC name is methyl 2-[3-[[2-(3-chloro-2-fluoroanilino)-2-oxoacetyl]amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[2-(3-chloro-2-fluoroanilino)-2-oxoacetyl]amino]pyrazol-1-yl]acetate
PubChem CID167819155
Molecular FormulaC14H12ClFN4O4
Molecular Weight354.73 g/mol
Exact Mass354.05
IUPAC Namemethyl 2-[3-[[2-(3-chloro-2-fluoroanilino)-2-oxoacetyl]amino]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1ccc(NC(=O)C(=O)Nc2cccc(Cl)c2F)n1
InChIInChI=1S/C14H12ClFN4O4/c1-24-11(21)7-20-6-5-10(19-20)18-14(23)13(22)17-9-4-2-3-8(15)12(9)16/h2-6H,7H2,1H3,(H,17,22)(H,18,19,23)
InChIKeyRCEFBFAPTDVZEK-UHFFFAOYSA-N
XLogP1.43
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.73
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-(3-chloro-2-fluoroanilino)-2-oxoacetyl]amino]pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[[2-(3-chloro-2-fluoroanilino)-2-oxoacetyl]amino]pyrazol-1-yl]acetate (CID 167819155) is methyl 2-[3-[[2-(3-chloro-2-fluoroanilino)-2-oxoacetyl]amino]pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[[2-(3-chloro-2-fluoroanilino)-2-oxoacetyl]amino]pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[[2-(3-chloro-2-fluoroanilino)-2-oxoacetyl]amino]pyrazol-1-yl]acetate is COC(=O)Cn1ccc(NC(=O)C(=O)Nc2cccc(Cl)c2F)n1.
What is the InChIKey of methyl 2-[3-[[2-(3-chloro-2-fluoroanilino)-2-oxoacetyl]amino]pyrazol-1-yl]acetate?
The InChIKey is RCEFBFAPTDVZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4O4/c1-24-11(21)7-20-6-5-10(19-20)18-14(23)13(22)17-9-4-2-3-8(15)12(9)16/h2-6H,7H2,1H3,(H,17,22)(H,18,19,23).
What are the key properties of methyl 2-[3-[[2-(3-chloro-2-fluoroanilino)-2-oxoacetyl]amino]pyrazol-1-yl]acetate?
methyl 2-[3-[[2-(3-chloro-2-fluoroanilino)-2-oxoacetyl]amino]pyrazol-1-yl]acetate has a molecular weight of 354.73 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-(3-chloro-2-fluoroanilino)-2-oxoacetyl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 167819155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).