2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(1H-indol-3-yl)ethanone

C15H14N4O3 — CID 18100353

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(1H-indol-3-yl)ethanone
SMILESCc1nn(CC(=O)c2c[nH]c3ccccc23)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O3/c1-9-15(19(21)22)10(2)18(17-9)8-14(20)12-7-16-13-6-4-3-5-11(12)13/h3-7,16H,8H2,1-2H3
InChIKeyAFTOIOSLWSSXQY-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.77
Rot. Bonds4

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(1H-indol-3-yl)ethanone

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(1H-indol-3-yl)ethanone (PubChem CID 18100353) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(1H-indol-3-yl)ethanone
PubChem CID18100353
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(1H-indol-3-yl)ethanone
SMILESCc1nn(CC(=O)c2c[nH]c3ccccc23)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O3/c1-9-15(19(21)22)10(2)18(17-9)8-14(20)12-7-16-13-6-4-3-5-11(12)13/h3-7,16H,8H2,1-2H3
InChIKeyAFTOIOSLWSSXQY-UHFFFAOYSA-N
XLogP2.77
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869270
[(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869238
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
[2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869550
3-[2-(1H-indol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714437
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 7015130
2-bromo-1-(1H-indol-3-yl)ethanone
CID 11310936
N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807
(4-oxo-4-phenylbutyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4786150
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-hydroxypropyl)acetamide
CID 43390149
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869312
[(1R)-1-(2-chlorophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869554

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(1H-indol-3-yl)ethanone (CID 18100353) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(1H-indol-3-yl)ethanone is Cc1nn(CC(=O)c2c[nH]c3ccccc23)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(1H-indol-3-yl)ethanone?
The InChIKey is AFTOIOSLWSSXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-9-15(19(21)22)10(2)18(17-9)8-14(20)12-7-16-13-6-4-3-5-11(12)13/h3-7,16H,8H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(1H-indol-3-yl)ethanone?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(1H-indol-3-yl)ethanone has a molecular weight of 298.30 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 18100353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).