1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone

C11H16N4O4 — CID 115775334

IUPAC1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N1CCC(CCO)C1
InChIInChI=1S/C11H16N4O4/c16-4-2-9-1-3-13(6-9)11(17)8-14-7-10(5-12-14)15(18)19/h5,7,9,16H,1-4,6,8H2
InChIKeyVGIZEAWVRQZGAN-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.02
Rot. Bonds5

About 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone

1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone (PubChem CID 115775334) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
PubChem CID115775334
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N1CCC(CCO)C1
InChIInChI=1S/C11H16N4O4/c16-4-2-9-1-3-13(6-9)11(17)8-14-7-10(5-12-14)15(18)19/h5,7,9,16H,1-4,6,8H2
InChIKeyVGIZEAWVRQZGAN-UHFFFAOYSA-N
XLogP0.02
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.02
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

2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 78979809
2-(4-aminopyrazol-1-yl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 114796728
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
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
2-(4-aminopyrazol-1-yl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 107209661
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 700883
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 102934181
(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 115746369
3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 102775407
N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 122141416
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride
CID 119646157

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone (CID 115775334) is 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone is O=C(Cn1cc([N+](=O)[O-])cn1)N1CCC(CCO)C1.
What is the InChIKey of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone?
The InChIKey is VGIZEAWVRQZGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c16-4-2-9-1-3-13(6-9)11(17)8-14-7-10(5-12-14)15(18)19/h5,7,9,16H,1-4,6,8H2.
What are the key properties of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone?
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone has a molecular weight of 268.27 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 115775334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).