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

C21H20FN5O5 — CID 24569034

IUPAC[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H20FN5O5/c1-13-10-19(26(24-13)16-7-5-15(22)6-8-16)23-20(28)12-32-21(29)14-4-9-17(25(2)3)18(11-14)27(30)31/h4-11H,12H2,1-3H3,(H,23,28)
InChIKeyGIOLUOYHHGCJMN-UHFFFAOYSA-N
MW441.42 g/mol
LogP3.09
Rot. Bonds7

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

[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 24569034) has the molecular formula C21H20FN5O5 and a molecular weight of 441.42 g/mol. Its IUPAC name is [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID24569034
Molecular FormulaC21H20FN5O5
Molecular Weight441.42 g/mol
Exact Mass441.14
IUPAC Name[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H20FN5O5/c1-13-10-19(26(24-13)16-7-5-15(22)6-8-16)23-20(28)12-32-21(29)14-4-9-17(25(2)3)18(11-14)27(30)31/h4-11H,12H2,1-3H3,(H,23,28)
InChIKeyGIOLUOYHHGCJMN-UHFFFAOYSA-N
XLogP3.09
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
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
[2-[(1,3-Diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 16262886
Ethyl 4-[[2-[1-(4-ethylphenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026307
methyl 3-nitro-4-((5-phenyl-1H-pyrazol-3-yl)amino)benzoate
CID 91568181
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-[[butyl-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]carbamoyl]amino]benzoate
CID 4328484
Ethyl 4-[[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(2-methoxyethyl)carbamoyl]amino]benzoate
CID 4331939
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-fluorobenzoate
CID 4801320

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (CID 24569034) is [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is Cc1cc(NC(=O)COC(=O)c2ccc(N(C)C)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-(dimethylamino)-3-nitrobenzoate?
The InChIKey is GIOLUOYHHGCJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O5/c1-13-10-19(26(24-13)16-7-5-15(22)6-8-16)23-20(28)12-32-21(29)14-4-9-17(25(2)3)18(11-14)27(30)31/h4-11H,12H2,1-3H3,(H,23,28).
What are the key properties of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 441.42 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 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-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 24569034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).