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

C17H17ClF2N4O4 — CID 69278540

IUPACbutyl 1-(2-amino-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESCCCCOC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(CC(N)=O)n1
InChIInChI=1S/C17H17ClF2N4O4/c1-2-3-4-28-17(27)13-7-15(24(23-13)8-14(21)25)22-16(26)9-5-11(19)12(20)6-10(9)18/h5-7H,2-4,8H2,1H3,(H2,21,25)(H,22,26)
InChIKeyVACQLGXTFRAARU-UHFFFAOYSA-N
MW414.80 g/mol
LogP2.51
Rot. Bonds8

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

butyl 1-(2-amino-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (PubChem CID 69278540) has the molecular formula C17H17ClF2N4O4 and a molecular weight of 414.80 g/mol. Its IUPAC name is butyl 1-(2-amino-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-(2-amino-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
PubChem CID69278540
Molecular FormulaC17H17ClF2N4O4
Molecular Weight414.80 g/mol
Exact Mass414.09
IUPAC Namebutyl 1-(2-amino-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESCCCCOC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(CC(N)=O)n1
InChIInChI=1S/C17H17ClF2N4O4/c1-2-3-4-28-17(27)13-7-15(24(23-13)8-14(21)25)22-16(26)9-5-11(19)12(20)6-10(9)18/h5-7H,2-4,8H2,1H3,(H2,21,25)(H,22,26)
InChIKeyVACQLGXTFRAARU-UHFFFAOYSA-N
XLogP2.51
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.80
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 1-(2-amino-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The IUPAC name of butyl 1-(2-amino-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (CID 69278540) is butyl 1-(2-amino-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for butyl 1-(2-amino-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for butyl 1-(2-amino-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is CCCCOC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(CC(N)=O)n1.
What is the InChIKey of butyl 1-(2-amino-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The InChIKey is VACQLGXTFRAARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N4O4/c1-2-3-4-28-17(27)13-7-15(24(23-13)8-14(21)25)22-16(26)9-5-11(19)12(20)6-10(9)18/h5-7H,2-4,8H2,1H3,(H2,21,25)(H,22,26).
What are the key properties of butyl 1-(2-amino-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
butyl 1-(2-amino-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate has a molecular weight of 414.80 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(2-amino-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 69278540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).