[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate

C22H20FN5O5 — CID 55467896

IUPAC[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H20FN5O5/c1-13-10-20(27(26-13)17-7-3-15(23)4-8-17)25-21(29)12-33-22(30)14-2-9-18(24-16-5-6-16)19(11-14)28(31)32/h2-4,7-11,16,24H,5-6,12H2,1H3,(H,25,29)
InChIKeyXGIXKGNAJFNYNM-UHFFFAOYSA-N
MW453.43 g/mol
LogP3.60
Rot. Bonds8

About [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate

[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate (PubChem CID 55467896) has the molecular formula C22H20FN5O5 and a molecular weight of 453.43 g/mol. Its IUPAC name is [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
PubChem CID55467896
Molecular FormulaC22H20FN5O5
Molecular Weight453.43 g/mol
Exact Mass453.14
IUPAC Name[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H20FN5O5/c1-13-10-20(27(26-13)17-7-3-15(23)4-8-17)25-21(29)12-33-22(30)14-2-9-18(24-16-5-6-16)19(11-14)28(31)32/h2-4,7-11,16,24H,5-6,12H2,1H3,(H,25,29)
InChIKeyXGIXKGNAJFNYNM-UHFFFAOYSA-N
XLogP3.60
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4802711
[2-(2-Nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 3588478
[2-Oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 4795953
Ethyl 4-[[2-[1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026381
methyl 4-(5-amino-3-phenyl-1H-pyrazol-1-yl)-3-nitrobenzoate
CID 91231880
Methyl 4-[(1-acetyl-3-tert-butyl-1H-pyrazol-5-yl)amino]-3-nitrobenzoate
CID 123154186
Ethyl 4-[[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(2-methoxyethyl)carbamoyl]amino]benzoate
CID 4331939
[2-[[5-Methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 9487910
[2-[2-Nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 24328258
[2-[[3-Cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 24518264
[2-[[3-Cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 24521530
[2-[[3-Cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 24524068

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The IUPAC name of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate (CID 55467896) is [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate is Cc1cc(NC(=O)COC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The InChIKey is XGIXKGNAJFNYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O5/c1-13-10-20(27(26-13)17-7-3-15(23)4-8-17)25-21(29)12-33-22(30)14-2-9-18(24-16-5-6-16)19(11-14)28(31)32/h2-4,7-11,16,24H,5-6,12H2,1H3,(H,25,29).
What are the key properties of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate has a molecular weight of 453.43 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate is sourced from PubChem (CID 55467896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).