(3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid

C11H14N4O5 — CID 81125826

IUPAC(3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)Cn2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C11H14N4O5/c16-10(7-14-6-9(4-12-14)15(19)20)13-3-1-2-8(5-13)11(17)18/h4,6,8H,1-3,5,7H2,(H,17,18)/t8-/m0/s1
InChIKeyBQUGCFRQNPRYSB-QMMMGPOBSA-N
MW282.26 g/mol
LogP0.11
Rot. Bonds4

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

(3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 81125826) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is (3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID81125826
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name(3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)Cn2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C11H14N4O5/c16-10(7-14-6-9(4-12-14)15(19)20)13-3-1-2-8(5-13)11(17)18/h4,6,8H,1-3,5,7H2,(H,17,18)/t8-/m0/s1
InChIKeyBQUGCFRQNPRYSB-QMMMGPOBSA-N
XLogP0.11
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.11
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-(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
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 115775334
2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 78979809
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
cis-(1S,3R)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676054
(3R)-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 28789819
1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride
CID 119467272
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride
CID 119649698
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 102934181
1-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502855

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid (CID 81125826) is (3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)Cn2cc([N+](=O)[O-])cn2)C1.
What is the InChIKey of (3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is BQUGCFRQNPRYSB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N4O5/c16-10(7-14-6-9(4-12-14)15(19)20)13-3-1-2-8(5-13)11(17)18/h4,6,8H,1-3,5,7H2,(H,17,18)/t8-/m0/s1.
What are the key properties of (3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81125826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).