[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C16H17ClN4O5 — CID 7869383

IUPAC[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H17ClN4O5/c1-9-15(21(24)25)10(2)20(19-9)8-14(22)26-11(3)16(23)18-13-6-4-12(17)5-7-13/h4-7,11H,8H2,1-3H3,(H,18,23)/t11-/m0/s1
InChIKeyWQCOLUJIOVELQA-NSHDSACASA-N
MW380.79 g/mol
LogP2.63
Rot. Bonds6

About [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 7869383) has the molecular formula C16H17ClN4O5 and a molecular weight of 380.79 g/mol. Its IUPAC name is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID7869383
Molecular FormulaC16H17ClN4O5
Molecular Weight380.79 g/mol
Exact Mass380.09
IUPAC Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H17ClN4O5/c1-9-15(21(24)25)10(2)20(19-9)8-14(22)26-11(3)16(23)18-13-6-4-12(17)5-7-13/h4-7,11H,8H2,1-3H3,(H,18,23)/t11-/m0/s1
InChIKeyWQCOLUJIOVELQA-NSHDSACASA-N
XLogP2.63
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 52.63
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

[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869324
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852191
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852107
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869416
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852199
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869312
(4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 26188017
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 55319511
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852231
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 42973349
[(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869554
1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea
CID 19283618

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 7869383) is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is WQCOLUJIOVELQA-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClN4O5/c1-9-15(21(24)25)10(2)20(19-9)8-14(22)26-11(3)16(23)18-13-6-4-12(17)5-7-13/h4-7,11H,8H2,1-3H3,(H,18,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 380.79 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 7869383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).