1-[4-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]ethanone

C17H20N4O3 — CID 125141045

IUPAC1-[4-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCC[C@H]2c2ccnn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O3/c1-12(22)13-6-7-16(17(11-13)21(23)24)20-10-4-3-5-15(20)14-8-9-18-19(14)2/h6-9,11,15H,3-5,10H2,1-2H3/t15-/m0/s1
InChIKeyCRKLNMAGEYURBE-HNNXBMFYSA-N
MW328.37 g/mol
LogP3.26
Rot. Bonds4

About 1-[4-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]ethanone

1-[4-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]ethanone (PubChem CID 125141045) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]ethanone
PubChem CID125141045
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[4-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCC[C@H]2c2ccnn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O3/c1-12(22)13-6-7-16(17(11-13)21(23)24)20-10-4-3-5-15(20)14-8-9-18-19(14)2/h6-9,11,15H,3-5,10H2,1-2H3/t15-/m0/s1
InChIKeyCRKLNMAGEYURBE-HNNXBMFYSA-N
XLogP3.26
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
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-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 51076923
1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
CID 47417225
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045
1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 133377343
1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 133336744
1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 97186322
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168701929
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60631710
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone
CID 47299190

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]ethanone (CID 125141045) is 1-[4-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N2CCCC[C@H]2c2ccnn2C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]ethanone?
The InChIKey is CRKLNMAGEYURBE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12(22)13-6-7-16(17(11-13)21(23)24)20-10-4-3-5-15(20)14-8-9-18-19(14)2/h6-9,11,15H,3-5,10H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]ethanone?
1-[4-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]ethanone has a molecular weight of 328.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]ethanone is sourced from PubChem (CID 125141045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).