3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide

C17H20N4O4 — CID 102554514

IUPAC3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide
SMILESCc1nn(CCC(=O)NC2CCc3c(O)cccc32)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4/c1-10-17(21(24)25)11(2)20(19-10)9-8-16(23)18-14-7-6-13-12(14)4-3-5-15(13)22/h3-5,14,22H,6-9H2,1-2H3,(H,18,23)
InChIKeyFYUYYDQCOPDSSF-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.31
Rot. Bonds5

About 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide (PubChem CID 102554514) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide
PubChem CID102554514
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide
SMILESCc1nn(CCC(=O)NC2CCc3c(O)cccc32)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4/c1-10-17(21(24)25)11(2)20(19-10)9-8-16(23)18-14-7-6-13-12(14)4-3-5-15(13)22/h3-5,14,22H,6-9H2,1-2H3,(H,18,23)
InChIKeyFYUYYDQCOPDSSF-UHFFFAOYSA-N
XLogP2.31
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.31
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

N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(2-methylimidazol-1-yl)butanamide
CID 95622362
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CID 120575298
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948
N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
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3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]propanamide
CID 95850125
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 19557792
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-hydroxy-5-methylphenyl)propan-1-one
CID 12024872
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methylpyrazol-3-yl)methyl]propanamide
CID 19557805
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-hydroxyphenyl)propyl]propanamide
CID 56792528
N-(2-amino-2-phenylethyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 119529652
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methylpyrimidin-2-yl)propanamide
CID 154755562

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide (CID 102554514) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide is Cc1nn(CCC(=O)NC2CCc3c(O)cccc32)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide?
The InChIKey is FYUYYDQCOPDSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-10-17(21(24)25)11(2)20(19-10)9-8-16(23)18-14-7-6-13-12(14)4-3-5-15(13)22/h3-5,14,22H,6-9H2,1-2H3,(H,18,23).
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide?
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide has a molecular weight of 344.37 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide is sourced from PubChem (CID 102554514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).