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

C21H17ClF2N4O5 — CID 69276896

IUPACbenzyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESCOC(C(N)=O)n1nc(C(=O)OCc2ccccc2)cc1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C21H17ClF2N4O5/c1-32-20(18(25)29)28-17(26-19(30)12-7-14(23)15(24)8-13(12)22)9-16(27-28)21(31)33-10-11-5-3-2-4-6-11/h2-9,20H,10H2,1H3,(H2,25,29)(H,26,30)
InChIKeyRTQJGQXLCKNCLP-UHFFFAOYSA-N
MW478.84 g/mol
LogP3.05
Rot. Bonds8

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

benzyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (PubChem CID 69276896) has the molecular formula C21H17ClF2N4O5 and a molecular weight of 478.84 g/mol. Its IUPAC name is benzyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
PubChem CID69276896
Molecular FormulaC21H17ClF2N4O5
Molecular Weight478.84 g/mol
Exact Mass478.09
IUPAC Namebenzyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESCOC(C(N)=O)n1nc(C(=O)OCc2ccccc2)cc1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C21H17ClF2N4O5/c1-32-20(18(25)29)28-17(26-19(30)12-7-14(23)15(24)8-13(12)22)9-16(27-28)21(31)33-10-11-5-3-2-4-6-11/h2-9,20H,10H2,1H3,(H2,25,29)(H,26,30)
InChIKeyRTQJGQXLCKNCLP-UHFFFAOYSA-N
XLogP3.05
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.84
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate with MolForge

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Related Compounds

1-[(2-Chlorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168285041
2-[5-[(4-Chlorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate
CID 2316223
2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
Ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate
CID 154637010
2-(5-Benzamido-3-methylpyrazol-1-yl)ethyl benzoate
CID 2320463
ethyl 5-({[1-(2,4-dichlorobenzyl)-5-methyl-1H-pyrazol-3-yl]amino}carbonyl)-1-methyl-1H-pyrazole-3-carboxylate
CID 16762329
ethyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate
CID 15948586
methyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate
CID 58810196
methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
CID 58810197
ethyl 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetate
CID 58810264
methyl (2R)-2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate
CID 58810291
methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoate
CID 58810358

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The IUPAC name of benzyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (CID 69276896) is benzyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for benzyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for benzyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is COC(C(N)=O)n1nc(C(=O)OCc2ccccc2)cc1NC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of benzyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The InChIKey is RTQJGQXLCKNCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O5/c1-32-20(18(25)29)28-17(26-19(30)12-7-14(23)15(24)8-13(12)22)9-16(27-28)21(31)33-10-11-5-3-2-4-6-11/h2-9,20H,10H2,1H3,(H2,25,29)(H,26,30).
What are the key properties of benzyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
benzyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate has a molecular weight of 478.84 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 69276896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).