1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone

C9H12N4O5 — CID 106672071

IUPAC1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N1CC(O)C(O)C1
InChIInChI=1S/C9H12N4O5/c14-7-3-11(4-8(7)15)9(16)5-12-2-6(1-10-12)13(17)18/h1-2,7-8,14-15H,3-5H2
InChIKeyCXIXCHUKPZXARL-UHFFFAOYSA-N
MW256.22 g/mol
LogP-1.64
Rot. Bonds3

About 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone

1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone (PubChem CID 106672071) has the molecular formula C9H12N4O5 and a molecular weight of 256.22 g/mol. Its IUPAC name is 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
PubChem CID106672071
Molecular FormulaC9H12N4O5
Molecular Weight256.22 g/mol
Exact Mass256.08
IUPAC Name1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N1CC(O)C(O)C1
InChIInChI=1S/C9H12N4O5/c14-7-3-11(4-8(7)15)9(16)5-12-2-6(1-10-12)13(17)18/h1-2,7-8,14-15H,3-5H2
InChIKeyCXIXCHUKPZXARL-UHFFFAOYSA-N
XLogP-1.64
TPSA121.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 5-1.64
H-Bond Donors ≤ 52
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-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 700883
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 102934181
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 115775334
(3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 81125826
2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 78979809
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
N-(4-hydroxycyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 43417279
1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one
CID 4769356
(3aS,7aS)-2-[2-(4-nitropyrazol-1-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627765
3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 102775407
1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride
CID 119467272

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone (CID 106672071) is 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone is O=C(Cn1cc([N+](=O)[O-])cn1)N1CC(O)C(O)C1.
What is the InChIKey of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The InChIKey is CXIXCHUKPZXARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O5/c14-7-3-11(4-8(7)15)9(16)5-12-2-6(1-10-12)13(17)18/h1-2,7-8,14-15H,3-5H2.
What are the key properties of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone has a molecular weight of 256.22 g/mol, XLogP of -1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 106672071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).