[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate

C17H17ClN4O5 — CID 7764823

IUPAC[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccnn1C1CCCC1
InChIInChI=1S/C17H17ClN4O5/c18-13-6-5-11(9-14(13)22(25)26)17(24)27-10-16(23)20-15-7-8-19-21(15)12-3-1-2-4-12/h5-9,12H,1-4,10H2,(H,20,23)
InChIKeyGJCAOPGWPIAIRK-UHFFFAOYSA-N
MW392.80 g/mol
LogP3.36
Rot. Bonds6

About [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate

[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate (PubChem CID 7764823) has the molecular formula C17H17ClN4O5 and a molecular weight of 392.80 g/mol. Its IUPAC name is [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
PubChem CID7764823
Molecular FormulaC17H17ClN4O5
Molecular Weight392.80 g/mol
Exact Mass392.09
IUPAC Name[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccnn1C1CCCC1
InChIInChI=1S/C17H17ClN4O5/c18-13-6-5-11(9-14(13)22(25)26)17(24)27-10-16(23)20-15-7-8-19-21(15)12-3-1-2-4-12/h5-9,12H,1-4,10H2,(H,20,23)
InChIKeyGJCAOPGWPIAIRK-UHFFFAOYSA-N
XLogP3.36
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-Oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 4795953
[2-Oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837464
[2-[(2-Cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838551
[2-[2-Chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
CID 2901022
[2-[(2-Cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820311
[2-[(2-Cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624747
[2-[(2-Cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8652558
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664230
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664231
[2-[(2-Cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664233
[2-[(2-Cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8752913
[2-[(2-Cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 8764045

Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate (CID 7764823) is [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate is O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccnn1C1CCCC1.
What is the InChIKey of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is GJCAOPGWPIAIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O5/c18-13-6-5-11(9-14(13)22(25)26)17(24)27-10-16(23)20-15-7-8-19-21(15)12-3-1-2-4-12/h5-9,12H,1-4,10H2,(H,20,23).
What are the key properties of [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate has a molecular weight of 392.80 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 7764823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).