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

C22H19ClF2N4O4 — CID 69279045

IUPACbutyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESCCCCOC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(-c2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C22H19ClF2N4O4/c1-2-3-8-33-22(32)18-11-19(27-21(31)14-9-16(24)17(25)10-15(14)23)29(28-18)13-6-4-12(5-7-13)20(26)30/h4-7,9-11H,2-3,8H2,1H3,(H2,26,30)(H,27,31)
InChIKeyIHNDBQQALLELGZ-UHFFFAOYSA-N
MW476.87 g/mol
LogP4.11
Rot. Bonds8

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

butyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (PubChem CID 69279045) has the molecular formula C22H19ClF2N4O4 and a molecular weight of 476.87 g/mol. Its IUPAC name is butyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
PubChem CID69279045
Molecular FormulaC22H19ClF2N4O4
Molecular Weight476.87 g/mol
Exact Mass476.11
IUPAC Namebutyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESCCCCOC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(-c2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C22H19ClF2N4O4/c1-2-3-8-33-22(32)18-11-19(27-21(31)14-9-16(24)17(25)10-15(14)23)29(28-18)13-6-4-12(5-7-13)20(26)30/h4-7,9-11H,2-3,8H2,1H3,(H2,26,30)(H,27,31)
InChIKeyIHNDBQQALLELGZ-UHFFFAOYSA-N
XLogP4.11
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.87
LogP ≤ 54.11
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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Related Compounds

[2-(ethylamino)-2-oxoethyl] 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69277518
propan-2-yl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69276918
ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate
CID 118497085
ethyl 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylate
CID 118497025
ethyl 5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylate
CID 23630616
ethyl 5-[[5-(6-amino-2-pyridinyl)-2-chloro-4-fluorobenzoyl]amino]-1-phenylpyrazole-3-carboxylate
CID 118456303
benzyl 1-(1-amino-3-ethoxy-1,3-dioxopropan-2-yl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69278454
ethyl 5-[[5-(6-amino-3-fluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-1-phenylpyrazole-3-carboxylate
CID 118456247
butyl 4-chloro-3-fluorobenzoate
CID 107989502
2-chloro-4,5-difluoro-N-(4-pentoxyphenyl)benzamide
CID 600447
2-chloro-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4,5-difluorobenzamide
CID 55377836
butyl 3-chloro-4-fluorobenzoate
CID 79020284

Frequently Asked Questions

What is the IUPAC name of butyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The IUPAC name of butyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (CID 69279045) is butyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for butyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for butyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is CCCCOC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(-c2ccc(C(N)=O)cc2)n1.
What is the InChIKey of butyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The InChIKey is IHNDBQQALLELGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O4/c1-2-3-8-33-22(32)18-11-19(27-21(31)14-9-16(24)17(25)10-15(14)23)29(28-18)13-6-4-12(5-7-13)20(26)30/h4-7,9-11H,2-3,8H2,1H3,(H2,26,30)(H,27,31).
What are the key properties of butyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
butyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate has a molecular weight of 476.87 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 69279045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).