benzyl 1-(1-amino-3-ethoxy-1,3-dioxopropan-2-yl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate

C23H19ClF2N4O6 — CID 69278454

IUPACbenzyl 1-(1-amino-3-ethoxy-1,3-dioxopropan-2-yl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESCCOC(=O)C(C(N)=O)n1nc(C(=O)OCc2ccccc2)cc1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C23H19ClF2N4O6/c1-2-35-23(34)19(20(27)31)30-18(28-21(32)13-8-15(25)16(26)9-14(13)24)10-17(29-30)22(33)36-11-12-6-4-3-5-7-12/h3-10,19H,2,11H2,1H3,(H2,27,31)(H,28,32)
InChIKeyQVHROTHMYMWXFO-UHFFFAOYSA-N
MW520.88 g/mol
LogP3.01
Rot. Bonds9

About benzyl 1-(1-amino-3-ethoxy-1,3-dioxopropan-2-yl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate

benzyl 1-(1-amino-3-ethoxy-1,3-dioxopropan-2-yl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (PubChem CID 69278454) has the molecular formula C23H19ClF2N4O6 and a molecular weight of 520.88 g/mol. Its IUPAC name is benzyl 1-(1-amino-3-ethoxy-1,3-dioxopropan-2-yl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(1-amino-3-ethoxy-1,3-dioxopropan-2-yl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
PubChem CID69278454
Molecular FormulaC23H19ClF2N4O6
Molecular Weight520.88 g/mol
Exact Mass520.10
IUPAC Namebenzyl 1-(1-amino-3-ethoxy-1,3-dioxopropan-2-yl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESCCOC(=O)C(C(N)=O)n1nc(C(=O)OCc2ccccc2)cc1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C23H19ClF2N4O6/c1-2-35-23(34)19(20(27)31)30-18(28-21(32)13-8-15(25)16(26)9-14(13)24)10-17(29-30)22(33)36-11-12-6-4-3-5-7-12/h3-10,19H,2,11H2,1H3,(H2,27,31)(H,28,32)
InChIKeyQVHROTHMYMWXFO-UHFFFAOYSA-N
XLogP3.01
TPSA142.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.88
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(1-amino-3-ethoxy-1,3-dioxopropan-2-yl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The IUPAC name of benzyl 1-(1-amino-3-ethoxy-1,3-dioxopropan-2-yl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (CID 69278454) is benzyl 1-(1-amino-3-ethoxy-1,3-dioxopropan-2-yl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for benzyl 1-(1-amino-3-ethoxy-1,3-dioxopropan-2-yl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for benzyl 1-(1-amino-3-ethoxy-1,3-dioxopropan-2-yl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is CCOC(=O)C(C(N)=O)n1nc(C(=O)OCc2ccccc2)cc1NC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of benzyl 1-(1-amino-3-ethoxy-1,3-dioxopropan-2-yl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The InChIKey is QVHROTHMYMWXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O6/c1-2-35-23(34)19(20(27)31)30-18(28-21(32)13-8-15(25)16(26)9-14(13)24)10-17(29-30)22(33)36-11-12-6-4-3-5-7-12/h3-10,19H,2,11H2,1H3,(H2,27,31)(H,28,32).
What are the key properties of benzyl 1-(1-amino-3-ethoxy-1,3-dioxopropan-2-yl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
benzyl 1-(1-amino-3-ethoxy-1,3-dioxopropan-2-yl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate has a molecular weight of 520.88 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(1-amino-3-ethoxy-1,3-dioxopropan-2-yl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 69278454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).