2-[1-[2-(3-nitropyrazol-1-yl)acetyl]piperidin-3-yl]acetic acid

C12H16N4O5 — CID 62690946

IUPAC2-[1-[2-(3-nitropyrazol-1-yl)acetyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(C(=O)Cn2ccc([N+](=O)[O-])n2)C1
InChIInChI=1S/C12H16N4O5/c17-11(8-15-5-3-10(13-15)16(20)21)14-4-1-2-9(7-14)6-12(18)19/h3,5,9H,1-2,4,6-8H2,(H,18,19)
InChIKeyWAAKBGPQLJGOPT-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.50
Rot. Bonds5

About 2-[1-[2-(3-nitropyrazol-1-yl)acetyl]piperidin-3-yl]acetic acid

2-[1-[2-(3-nitropyrazol-1-yl)acetyl]piperidin-3-yl]acetic acid (PubChem CID 62690946) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-[1-[2-(3-nitropyrazol-1-yl)acetyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-nitropyrazol-1-yl)acetyl]piperidin-3-yl]acetic acid
PubChem CID62690946
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name2-[1-[2-(3-nitropyrazol-1-yl)acetyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(C(=O)Cn2ccc([N+](=O)[O-])n2)C1
InChIInChI=1S/C12H16N4O5/c17-11(8-15-5-3-10(13-15)16(20)21)14-4-1-2-9(7-14)6-12(18)19/h3,5,9H,1-2,4,6-8H2,(H,18,19)
InChIKeyWAAKBGPQLJGOPT-UHFFFAOYSA-N
XLogP0.50
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.50
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

methyl (3S)-1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate
CID 78919600
(2R)-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 55149295
2-[1-[2-(tetrazol-1-yl)acetyl]piperidin-3-yl]acetic acid
CID 55105139
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 87011101
N-cyclopropyl-2-(3-nitropyrazol-1-yl)acetamide
CID 19521509
2-ethyl-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 83058325
N-(2-hydroxycyclohexyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 62359969
N-[1-(hydroxymethyl)cyclobutyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 115878161
2-[1-[3-(furan-2-yl)propanoyl]piperidin-3-yl]acetic acid
CID 62689381
2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 78979809
2-(2-methyl-4-nitroimidazol-1-yl)-1-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 52808574
2-(3-amino-1,2,4-triazol-1-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 54901528

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-nitropyrazol-1-yl)acetyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(3-nitropyrazol-1-yl)acetyl]piperidin-3-yl]acetic acid (CID 62690946) is 2-[1-[2-(3-nitropyrazol-1-yl)acetyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3-nitropyrazol-1-yl)acetyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(3-nitropyrazol-1-yl)acetyl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(C(=O)Cn2ccc([N+](=O)[O-])n2)C1.
What is the InChIKey of 2-[1-[2-(3-nitropyrazol-1-yl)acetyl]piperidin-3-yl]acetic acid?
The InChIKey is WAAKBGPQLJGOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c17-11(8-15-5-3-10(13-15)16(20)21)14-4-1-2-9(7-14)6-12(18)19/h3,5,9H,1-2,4,6-8H2,(H,18,19).
What are the key properties of 2-[1-[2-(3-nitropyrazol-1-yl)acetyl]piperidin-3-yl]acetic acid?
2-[1-[2-(3-nitropyrazol-1-yl)acetyl]piperidin-3-yl]acetic acid has a molecular weight of 296.28 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-nitropyrazol-1-yl)acetyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 62690946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).