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

C18H18N4O5 — CID 7869270

IUPAC[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)O[C@@H](C)C(=O)c2c[nH]c3ccccc23)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O5/c1-10-17(22(25)26)11(2)21(20-10)9-16(23)27-12(3)18(24)14-8-19-15-7-5-4-6-13(14)15/h4-8,12,19H,9H2,1-3H3/t12-/m0/s1
InChIKeyYUZZUJCOBZXWJA-LBPRGKRZSA-N
MW370.37 g/mol
LogP2.70
Rot. Bonds6

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

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 7869270) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID7869270
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)O[C@@H](C)C(=O)c2c[nH]c3ccccc23)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O5/c1-10-17(22(25)26)11(2)21(20-10)9-16(23)27-12(3)18(24)14-8-19-15-7-5-4-6-13(14)15/h4-8,12,19H,9H2,1-3H3/t12-/m0/s1
InChIKeyYUZZUJCOBZXWJA-LBPRGKRZSA-N
XLogP2.70
TPSA120.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.70
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'}

Analyze [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(1H-indol-3-yl)ethanone
CID 18100353
[(1R)-2-oxo-1,2-diphenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869203
[(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869554
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852199
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063777
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 42984050
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869383
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852272
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8612958
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852107
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 42984043
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676157

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 7869270) is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)O[C@@H](C)C(=O)c2c[nH]c3ccccc23)c(C)c1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is YUZZUJCOBZXWJA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-10-17(22(25)26)11(2)21(20-10)9-16(23)27-12(3)18(24)14-8-19-15-7-5-4-6-13(14)15/h4-8,12,19H,9H2,1-3H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 370.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 7869270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).