3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid

C11H14N4O5 — CID 102775407

IUPAC3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)Cn2cc([N+](=O)[O-])cn2)C1C(=O)O
InChIInChI=1S/C11H14N4O5/c1-7-2-3-14(10(7)11(17)18)9(16)6-13-5-8(4-12-13)15(19)20/h4-5,7,10H,2-3,6H2,1H3,(H,17,18)
InChIKeyVVODPOFIQXIKBN-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.11
Rot. Bonds4

About 3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid

3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 102775407) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID102775407
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)Cn2cc([N+](=O)[O-])cn2)C1C(=O)O
InChIInChI=1S/C11H14N4O5/c1-7-2-3-14(10(7)11(17)18)9(16)6-13-5-8(4-12-13)15(19)20/h4-5,7,10H,2-3,6H2,1H3,(H,17,18)
InChIKeyVVODPOFIQXIKBN-UHFFFAOYSA-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-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride
CID 119467272
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 700883
(3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 81125826
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride
CID 119649698
cis-(1S,3R)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676054
2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 78979809
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-[2-(4-nitropyrazol-1-yl)acetyl]-5-oxopiperazine-2-carboxylic acid
CID 107432947
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
2-ethyl-3-[2-(4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 63790459

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid (CID 102775407) is 3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid is CC1CCN(C(=O)Cn2cc([N+](=O)[O-])cn2)C1C(=O)O.
What is the InChIKey of 3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VVODPOFIQXIKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-7-2-3-14(10(7)11(17)18)9(16)6-13-5-8(4-12-13)15(19)20/h4-5,7,10H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid?
3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-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 3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102775407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).