(1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone

C11H16N4O3 — CID 20549924

IUPAC(1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone
SMILESCc1nn(C)c(C(=O)N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c1-8-9(15(17)18)10(13(2)12-8)11(16)14-6-4-3-5-7-14/h3-7H2,1-2H3
InChIKeyHVKHJXFSRFQTII-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.26
Rot. Bonds2

About (1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone

(1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone (PubChem CID 20549924) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is (1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone
PubChem CID20549924
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name(1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone
SMILESCc1nn(C)c(C(=O)N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c1-8-9(15(17)18)10(13(2)12-8)11(16)14-6-4-3-5-7-14/h3-7H2,1-2H3
InChIKeyHVKHJXFSRFQTII-UHFFFAOYSA-N
XLogP1.26
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.26
H-Bond Donors ≤ 50
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'}

Analyze (1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone 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

(1,3-dimethyl-4-nitropyrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 51389969
(2,6-dimethylmorpholin-4-yl)-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
CID 17020381
(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19479029
(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 35758490
(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19479040
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
CID 19479032
1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane
CID 47213588
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone
CID 45156993
1-[5-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
CID 3870106
N-cyclopentyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19578053
1,3-dihydroisoindol-2-yl-[2-[1-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone
CID 3803159

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone?
The IUPAC name of (1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone (CID 20549924) is (1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone is Cc1nn(C)c(C(=O)N2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of (1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone?
The InChIKey is HVKHJXFSRFQTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-8-9(15(17)18)10(13(2)12-8)11(16)14-6-4-3-5-7-14/h3-7H2,1-2H3.
What are the key properties of (1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone?
(1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone has a molecular weight of 252.27 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 20549924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).