3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one

C14H23N5O3 — CID 119493827

IUPAC3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
SMILESCNC1CCCN(C(=O)CCn2nc(C)c([N+](=O)[O-])c2C)C1
InChIInChI=1S/C14H23N5O3/c1-10-14(19(21)22)11(2)18(16-10)8-6-13(20)17-7-4-5-12(9-17)15-3/h12,15H,4-9H2,1-3H3
InChIKeyDREASAIPKRTSRM-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.01
Rot. Bonds5

About 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one (PubChem CID 119493827) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
PubChem CID119493827
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
SMILESCNC1CCCN(C(=O)CCn2nc(C)c([N+](=O)[O-])c2C)C1
InChIInChI=1S/C14H23N5O3/c1-10-14(19(21)22)11(2)18(16-10)8-6-13(20)17-7-4-5-12(9-17)15-3/h12,15H,4-9H2,1-3H3
InChIKeyDREASAIPKRTSRM-UHFFFAOYSA-N
XLogP1.01
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.01
H-Bond Donors ≤ 51
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-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
CID 119381813
N-(2-aminoethyl)-1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119482394
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 17020847
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119546989
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119652196
1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
CID 119488681
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one
CID 95325819
ethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate
CID 51163970
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
1-[3-(methylamino)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride
CID 119492345
1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
CID 86881692

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one (CID 119493827) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one is CNC1CCCN(C(=O)CCn2nc(C)c([N+](=O)[O-])c2C)C1.
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one?
The InChIKey is DREASAIPKRTSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-10-14(19(21)22)11(2)18(16-10)8-6-13(20)17-7-4-5-12(9-17)15-3/h12,15H,4-9H2,1-3H3.
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one?
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one has a molecular weight of 309.37 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 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)-1-[3-(methylamino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 119493827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).