1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one

C13H21N5O3 — CID 119381813

IUPAC1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)N2CCCC(N)C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O3/c1-9-13(18(20)21)10(2)17(15-9)7-5-12(19)16-6-3-4-11(14)8-16/h11H,3-8,14H2,1-2H3
InChIKeyFMUWDCOGYPNKGS-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.75
Rot. Bonds4

About 1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one

1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one (PubChem CID 119381813) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
PubChem CID119381813
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)N2CCCC(N)C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O3/c1-9-13(18(20)21)10(2)17(15-9)7-5-12(19)16-6-3-4-11(14)8-16/h11H,3-8,14H2,1-2H3
InChIKeyFMUWDCOGYPNKGS-UHFFFAOYSA-N
XLogP0.75
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.75
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

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119493827
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
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-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
CID 86881692
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one
CID 95325819
(3-aminopiperidin-1-yl)-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone
CID 119381314
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19558477

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one (CID 119381813) is 1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one is Cc1nn(CCC(=O)N2CCCC(N)C2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is FMUWDCOGYPNKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-9-13(18(20)21)10(2)17(15-9)7-5-12(19)16-6-3-4-11(14)8-16/h11H,3-8,14H2,1-2H3.
What are the key properties of 1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one?
1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 295.34 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 119381813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).