ethyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate

C16H15ClF2N4O5 — CID 69278462

IUPACethyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(C(OC)C(N)=O)n1
InChIInChI=1S/C16H15ClF2N4O5/c1-3-28-16(26)11-6-12(23(22-11)15(27-2)13(20)24)21-14(25)7-4-9(18)10(19)5-8(7)17/h4-6,15H,3H2,1-2H3,(H2,20,24)(H,21,25)
InChIKeyXFHCAXTYLFUNLL-UHFFFAOYSA-N
MW416.77 g/mol
LogP1.87
Rot. Bonds7

About ethyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate

ethyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (PubChem CID 69278462) has the molecular formula C16H15ClF2N4O5 and a molecular weight of 416.77 g/mol. Its IUPAC name is ethyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
PubChem CID69278462
Molecular FormulaC16H15ClF2N4O5
Molecular Weight416.77 g/mol
Exact Mass416.07
IUPAC Nameethyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(C(OC)C(N)=O)n1
InChIInChI=1S/C16H15ClF2N4O5/c1-3-28-16(26)11-6-12(23(22-11)15(27-2)13(20)24)21-14(25)7-4-9(18)10(19)5-8(7)17/h4-6,15H,3H2,1-2H3,(H2,20,24)(H,21,25)
InChIKeyXFHCAXTYLFUNLL-UHFFFAOYSA-N
XLogP1.87
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.77
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (CID 69278462) is ethyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is CCOC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(C(OC)C(N)=O)n1.
What is the InChIKey of ethyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The InChIKey is XFHCAXTYLFUNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N4O5/c1-3-28-16(26)11-6-12(23(22-11)15(27-2)13(20)24)21-14(25)7-4-9(18)10(19)5-8(7)17/h4-6,15H,3H2,1-2H3,(H2,20,24)(H,21,25).
What are the key properties of ethyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
ethyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate has a molecular weight of 416.77 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 69278462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).