2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid

C12H16N4O5 — CID 78979809

IUPAC2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)Cn2cc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C12H16N4O5/c17-11(8-15-7-10(6-13-15)16(20)21)14-3-1-9(2-4-14)5-12(18)19/h6-7,9H,1-5,8H2,(H,18,19)
InChIKeyDHKIOBNEVOHVSC-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.50
Rot. Bonds5

About 2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid

2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid (PubChem CID 78979809) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid
PubChem CID78979809
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)Cn2cc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C12H16N4O5/c17-11(8-15-7-10(6-13-15)16(20)21)14-3-1-9(2-4-14)5-12(18)19/h6-7,9H,1-5,8H2,(H,18,19)
InChIKeyDHKIOBNEVOHVSC-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

1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 115775334
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 106672071
(3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 81125826
2-cyclohexyl-1-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]ethanone
CID 56822843
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride
CID 119646157
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 700883
3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 102775407
1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 19531348
N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 122141416
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 102934181
1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride
CID 119467272

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid (CID 78979809) is 2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)Cn2cc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid?
The InChIKey is DHKIOBNEVOHVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c17-11(8-15-7-10(6-13-15)16(20)21)14-3-1-9(2-4-14)5-12(18)19/h6-7,9H,1-5,8H2,(H,18,19).
What are the key properties of 2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid?
2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-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-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 78979809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).