[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate

C17H14N4O5 — CID 7372635

IUPAC[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
SMILESC[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O5/c1-10(16(22)18-13-8-4-5-9-14(13)21(24)25)26-17(23)15-11-6-2-3-7-12(11)19-20-15/h2-10H,1H3,(H,18,22)(H,19,20)/t10-/m0/s1
InChIKeyZRLXKBZYHIGTPK-JTQLQIEISA-N
MW354.32 g/mol
LogP2.66
Rot. Bonds5

About [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate (PubChem CID 7372635) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
PubChem CID7372635
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
SMILESC[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O5/c1-10(16(22)18-13-8-4-5-9-14(13)21(24)25)26-17(23)15-11-6-2-3-7-12(11)19-20-15/h2-10H,1H3,(H,18,22)(H,19,20)/t10-/m0/s1
InChIKeyZRLXKBZYHIGTPK-JTQLQIEISA-N
XLogP2.66
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 55416792
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7956503
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889002
[(2R)-1-anilino-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630767
[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
CID 55704015
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630737
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2636114
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786599
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2651718
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789483
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190070
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate
CID 25356137

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate (CID 7372635) is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The canonical SMILES for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate is C[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The InChIKey is ZRLXKBZYHIGTPK-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14N4O5/c1-10(16(22)18-13-8-4-5-9-14(13)21(24)25)26-17(23)15-11-6-2-3-7-12(11)19-20-15/h2-10H,1H3,(H,18,22)(H,19,20)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate has a molecular weight of 354.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 7372635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).