1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid

C13H20N4O4 — CID 66012964

IUPAC1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C13H20N4O4/c1-4-16-11(10(17(20)21)9(2)14-16)15-7-5-13(3,6-8-15)12(18)19/h4-8H2,1-3H3,(H,18,19)
InChIKeyTUWKVXBICAOHIX-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.81
Rot. Bonds4

About 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid

1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid (PubChem CID 66012964) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid
PubChem CID66012964
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C13H20N4O4/c1-4-16-11(10(17(20)21)9(2)14-16)15-7-5-13(3,6-8-15)12(18)19/h4-8H2,1-3H3,(H,18,19)
InChIKeyTUWKVXBICAOHIX-UHFFFAOYSA-N
XLogP1.81
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.81
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-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol
CID 106837306
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol
CID 66012841
3-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidine-3-carboxylic acid
CID 66029443
4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol
CID 107407478
(3R)-1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-ol
CID 104892733
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-thiophen-2-ylpiperazine
CID 122145561
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine
CID 103976800
1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 122145567
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid
CID 66013162
4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol
CID 81115410
4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]oxane-4-carboxylic acid
CID 115292224
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid (CID 66012964) is 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid is CCn1nc(C)c([N+](=O)[O-])c1N1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid?
The InChIKey is TUWKVXBICAOHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-4-16-11(10(17(20)21)9(2)14-16)15-7-5-13(3,6-8-15)12(18)19/h4-8H2,1-3H3,(H,18,19).
What are the key properties of 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid?
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66012964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).