2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid

C13H20N4O4 — CID 66015149

IUPAC2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid
SMILESCCc1nn(C)c(N2CCCC(CC(=O)O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-3-10-12(17(20)21)13(15(2)14-10)16-6-4-5-9(8-16)7-11(18)19/h9H,3-8H2,1-2H3,(H,18,19)
InChIKeyRWGGFWKRLSGIQP-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.58
Rot. Bonds5

About 2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid

2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid (PubChem CID 66015149) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid
PubChem CID66015149
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid
SMILESCCc1nn(C)c(N2CCCC(CC(=O)O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-3-10-12(17(20)21)13(15(2)14-10)16-6-4-5-9(8-16)7-11(18)19/h9H,3-8H2,1-2H3,(H,18,19)
InChIKeyRWGGFWKRLSGIQP-UHFFFAOYSA-N
XLogP1.58
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.58
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

3-ethyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidine
CID 133440986
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane
CID 133423341
1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperidin-3-ol
CID 66020040
[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 133441149
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776507
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanamine
CID 66016624
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657963
3-cyclopropyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol
CID 66015652
N-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-3-yl]methyl]propan-2-amine
CID 63241635
3-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)pyrrolidin-2-yl]propan-1-ol
CID 66015848
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-2-yl]ethanol
CID 66016828
2-[1-(5-nitro-1H-pyrazol-4-yl)piperidin-3-yl]acetic acid
CID 55104994

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid (CID 66015149) is 2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid is CCc1nn(C)c(N2CCCC(CC(=O)O)C2)c1[N+](=O)[O-].
What is the InChIKey of 2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid?
The InChIKey is RWGGFWKRLSGIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-3-10-12(17(20)21)13(15(2)14-10)16-6-4-5-9(8-16)7-11(18)19/h9H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid?
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid has a molecular weight of 296.33 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 66015149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).