methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoate

C22H19ClF2N4O5 — CID 58810358

IUPACmethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoate
SMILESCOCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H19ClF2N4O5/c1-33-8-7-29(13-5-3-12(4-6-13)22(32)34-2)21(31)18-11-19(28-27-18)26-20(30)14-9-16(24)17(25)10-15(14)23/h3-6,9-11H,7-8H2,1-2H3,(H2,26,27,28,30)
InChIKeyIVGRVBRBWDOBHE-UHFFFAOYSA-N
MW492.87 g/mol
LogP3.67
Rot. Bonds8

About methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoate

methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoate (PubChem CID 58810358) has the molecular formula C22H19ClF2N4O5 and a molecular weight of 492.87 g/mol. Its IUPAC name is methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoate
PubChem CID58810358
Molecular FormulaC22H19ClF2N4O5
Molecular Weight492.87 g/mol
Exact Mass492.10
IUPAC Namemethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoate
SMILESCOCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H19ClF2N4O5/c1-33-8-7-29(13-5-3-12(4-6-13)22(32)34-2)21(31)18-11-19(28-27-18)26-20(30)14-9-16(24)17(25)10-15(14)23/h3-6,9-11H,7-8H2,1-2H3,(H2,26,27,28,30)
InChIKeyIVGRVBRBWDOBHE-UHFFFAOYSA-N
XLogP3.67
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.87
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoate with MolForge

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Related Compounds

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-ethyl-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide
CID 15947767
ethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]cyclohexane-1-carboxylate
CID 15947881
methyl 2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]acetate
CID 15948250
methyl 3-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]propanoate
CID 15948251
2-[2-acetyloxyethyl-[2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]ethyl]amino]ethyl acetate
CID 15948253
ethyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate
CID 15948586
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-hydroxyethyl)-N-phenyl-1H-pyrazole-5-carboxamide
CID 15948589
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-bis(2-methoxyethyl)-1H-pyrazole-5-carboxamide
CID 15948818
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-(oxan-4-yl)-1H-pyrazole-5-carboxamide
CID 15948819
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-N-(2-ethoxyethyl)-1H-pyrazole-5-carboxamide
CID 15948821
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-pentan-3-yl-1H-pyrazole-5-carboxamide
CID 15948822
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide
CID 24951403

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoate?
The IUPAC name of methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoate (CID 58810358) is methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoate?
The canonical SMILES for methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoate is COCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoate?
The InChIKey is IVGRVBRBWDOBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O5/c1-33-8-7-29(13-5-3-12(4-6-13)22(32)34-2)21(31)18-11-19(28-27-18)26-20(30)14-9-16(24)17(25)10-15(14)23/h3-6,9-11H,7-8H2,1-2H3,(H2,26,27,28,30).
What are the key properties of methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoate?
methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoate has a molecular weight of 492.87 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoate is sourced from PubChem (CID 58810358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).