1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid

C15H21N5O6 — CID 119236475

IUPAC1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H21N5O6/c1-17(10-14(22)18-5-2-11(3-6-18)15(23)24)13(21)4-7-19-9-12(8-16-19)20(25)26/h8-9,11H,2-7,10H2,1H3,(H,23,24)
InChIKeyXQZQWKQTMYZMSG-UHFFFAOYSA-N
MW367.36 g/mol
LogP-0.04
Rot. Bonds7

About 1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid

1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid (PubChem CID 119236475) has the molecular formula C15H21N5O6 and a molecular weight of 367.36 g/mol. Its IUPAC name is 1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid
PubChem CID119236475
Molecular FormulaC15H21N5O6
Molecular Weight367.36 g/mol
Exact Mass367.15
IUPAC Name1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H21N5O6/c1-17(10-14(22)18-5-2-11(3-6-18)15(23)24)13(21)4-7-19-9-12(8-16-19)20(25)26/h8-9,11H,2-7,10H2,1H3,(H,23,24)
InChIKeyXQZQWKQTMYZMSG-UHFFFAOYSA-N
XLogP-0.04
TPSA138.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 5-0.04
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

1-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119236154
4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid
CID 119226131
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride
CID 119654576
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride
CID 119646157
6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175651
1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119166615
(3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 81125826
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19575645
1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one
CID 4769356
N-(1-aminopropan-2-yl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride
CID 119583121
2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 78979809
3-(4-nitropyrazol-1-yl)-N-piperidin-4-yl-N-propylpropanamide
CID 119824565

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid (CID 119236475) is 1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid is CN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)CCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is XQZQWKQTMYZMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O6/c1-17(10-14(22)18-5-2-11(3-6-18)15(23)24)13(21)4-7-19-9-12(8-16-19)20(25)26/h8-9,11H,2-7,10H2,1H3,(H,23,24).
What are the key properties of 1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid?
1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 367.36 g/mol, XLogP of -0.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119236475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).