1-(1-methyl-4-nitropyrazol-3-yl)-4-propylpiperidine-4-carboxylic acid

C13H20N4O4 — CID 103079316

IUPAC1-(1-methyl-4-nitropyrazol-3-yl)-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(c2nn(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H20N4O4/c1-3-4-13(12(18)19)5-7-16(8-6-13)11-10(17(20)21)9-15(2)14-11/h9H,3-8H2,1-2H3,(H,18,19)
InChIKeyURAPUJYNASQYHI-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.80
Rot. Bonds5

About 1-(1-methyl-4-nitropyrazol-3-yl)-4-propylpiperidine-4-carboxylic acid

1-(1-methyl-4-nitropyrazol-3-yl)-4-propylpiperidine-4-carboxylic acid (PubChem CID 103079316) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-(1-methyl-4-nitropyrazol-3-yl)-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-methyl-4-nitropyrazol-3-yl)-4-propylpiperidine-4-carboxylic acid
PubChem CID103079316
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name1-(1-methyl-4-nitropyrazol-3-yl)-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(c2nn(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H20N4O4/c1-3-4-13(12(18)19)5-7-16(8-6-13)11-10(17(20)21)9-15(2)14-11/h9H,3-8H2,1-2H3,(H,18,19)
InChIKeyURAPUJYNASQYHI-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
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-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid
CID 103079255
1-(5-methyl-3-nitro-2-pyridinyl)-3-propylpyrrolidine-3-carboxylic acid
CID 66278923
1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147472
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate
CID 103080492
1-(4-cyanopyridazin-3-yl)-4-propylpiperidine-4-carboxylic acid
CID 80508592
4-ethyl-1-(5-methyl-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid
CID 66278705
1-(5-fluoro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147525
1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 65341905
1-(3,6-dimethylpyrazin-2-yl)-4-propylpiperidine-4-carboxylic acid
CID 65417525
[1-(1-methyl-4-nitropyrazol-3-yl)azetidin-3-yl]methanol
CID 103080430
1-(3-cyano-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid
CID 63126206
1-(3-cyano-6-methyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid
CID 63126361

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-4-nitropyrazol-3-yl)-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(1-methyl-4-nitropyrazol-3-yl)-4-propylpiperidine-4-carboxylic acid (CID 103079316) is 1-(1-methyl-4-nitropyrazol-3-yl)-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1-methyl-4-nitropyrazol-3-yl)-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(1-methyl-4-nitropyrazol-3-yl)-4-propylpiperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN(c2nn(C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(1-methyl-4-nitropyrazol-3-yl)-4-propylpiperidine-4-carboxylic acid?
The InChIKey is URAPUJYNASQYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-3-4-13(12(18)19)5-7-16(8-6-13)11-10(17(20)21)9-15(2)14-11/h9H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 1-(1-methyl-4-nitropyrazol-3-yl)-4-propylpiperidine-4-carboxylic acid?
1-(1-methyl-4-nitropyrazol-3-yl)-4-propylpiperidine-4-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-4-nitropyrazol-3-yl)-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 103079316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).