1-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid

C17H25N5O6 — CID 119236154

IUPAC1-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid
SMILESCc1nn(CCC(=O)N(C)CC(=O)N2CCC(C(=O)O)CC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H25N5O6/c1-11-16(22(27)28)12(2)21(18-11)9-6-14(23)19(3)10-15(24)20-7-4-13(5-8-20)17(25)26/h13H,4-10H2,1-3H3,(H,25,26)
InChIKeyXBICXUPBHQYWNB-UHFFFAOYSA-N
MW395.42 g/mol
LogP0.58
Rot. Bonds7

About 1-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid

1-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid (PubChem CID 119236154) has the molecular formula C17H25N5O6 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid
PubChem CID119236154
Molecular FormulaC17H25N5O6
Molecular Weight395.42 g/mol
Exact Mass395.18
IUPAC Name1-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid
SMILESCc1nn(CCC(=O)N(C)CC(=O)N2CCC(C(=O)O)CC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H25N5O6/c1-11-16(22(27)28)12(2)21(18-11)9-6-14(23)19(3)10-15(24)20-7-4-13(5-8-20)17(25)26/h13H,4-10H2,1-3H3,(H,25,26)
InChIKeyXBICXUPBHQYWNB-UHFFFAOYSA-N
XLogP0.58
TPSA138.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-methylpiperidin-1-yl)propan-1-one
CID 17020847
1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid
CID 119236475
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)propanoic acid
CID 4137846
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
ethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 18207453
1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
CID 119381813
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119493827
3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid
CID 119191397
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-piperidin-4-yl-N-propylpropanamide
CID 119826337
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide
CID 109400038
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 749623

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid (CID 119236154) is 1-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid is Cc1nn(CCC(=O)N(C)CC(=O)N2CCC(C(=O)O)CC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is XBICXUPBHQYWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O6/c1-11-16(22(27)28)12(2)21(18-11)9-6-14(23)19(3)10-15(24)20-7-4-13(5-8-20)17(25)26/h13H,4-10H2,1-3H3,(H,25,26).
What are the key properties of 1-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid?
1-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 395.42 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119236154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).