[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-3-nitrobenzoate

C15H15ClN4O5 — CID 7695883

IUPAC[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-3-nitrobenzoate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN4O5/c1-8-14(9(2)19(3)18-8)17-13(21)7-25-15(22)10-4-5-11(16)12(6-10)20(23)24/h4-6H,7H2,1-3H3,(H,17,21)
InChIKeyRJWXYWBNCMSIFG-UHFFFAOYSA-N
MW366.76 g/mol
LogP2.39
Rot. Bonds5

About [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-3-nitrobenzoate

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-3-nitrobenzoate (PubChem CID 7695883) has the molecular formula C15H15ClN4O5 and a molecular weight of 366.76 g/mol. Its IUPAC name is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-3-nitrobenzoate
PubChem CID7695883
Molecular FormulaC15H15ClN4O5
Molecular Weight366.76 g/mol
Exact Mass366.07
IUPAC Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-3-nitrobenzoate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN4O5/c1-8-14(9(2)19(3)18-8)17-13(21)7-25-15(22)10-4-5-11(16)12(6-10)20(23)24/h4-6H,7H2,1-3H3,(H,17,21)
InChIKeyRJWXYWBNCMSIFG-UHFFFAOYSA-N
XLogP2.39
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 52.39
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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Launch Full Analysis

Related Compounds

ethyl {4-[(4-chloro-3-nitrobenzoyl)amino]-3,5-dimethyl-1H-pyrazol-1-yl}acetate
CID 1506944
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968129
[2-[2-Chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
CID 2901022
[2-Oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-chloro-6-fluorobenzoate
CID 7696739
[2-Oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-chloro-4-fluorobenzoate
CID 8095492
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664145
[2-Oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-2-fluorobenzoate
CID 8664490
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664541
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664543
4-chloro-3-nitro-N-(2-(3-(trifluoromethyl)-6,7-dihydropyrano[4,3-c]pyrazol-1(4H)-yl)ethyl)benzamide
CID 90615608
[2-(4-Methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 3398549
(1,3-dimethyl-1H-pyrazol-4-yl)methyl 4-chloro-3-nitrobenzoate
CID 4110726

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-3-nitrobenzoate (CID 7695883) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-3-nitrobenzoate is Cc1nn(C)c(C)c1NC(=O)COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is RJWXYWBNCMSIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O5/c1-8-14(9(2)19(3)18-8)17-13(21)7-25-15(22)10-4-5-11(16)12(6-10)20(23)24/h4-6H,7H2,1-3H3,(H,17,21).
What are the key properties of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-3-nitrobenzoate?
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-3-nitrobenzoate has a molecular weight of 366.76 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 7695883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).