1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid

C13H18N4O5 — CID 119166615

IUPAC1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
SMILESCC(C)(C(=O)N1CCC(C(=O)O)CC1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H18N4O5/c1-13(2,16-8-10(7-14-16)17(21)22)12(20)15-5-3-9(4-6-15)11(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeyXQTMYYASFYYZAH-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.85
Rot. Bonds4

About 1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid

1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid (PubChem CID 119166615) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
PubChem CID119166615
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
SMILESCC(C)(C(=O)N1CCC(C(=O)O)CC1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H18N4O5/c1-13(2,16-8-10(7-14-16)17(21)22)12(20)15-5-3-9(4-6-15)11(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeyXQTMYYASFYYZAH-UHFFFAOYSA-N
XLogP0.85
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.85
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-cyclopropylethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 75395080
methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 124527649
1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid
CID 119236475
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
2-methyl-2-(4-nitropyrazol-1-yl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119454304
ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 4773128
(2S)-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]propanoic acid
CID 119238416
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
2-methyl-2-(4-nitropyrazol-1-yl)-N-piperidin-3-ylpropanamide
CID 119429214
1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one
CID 17024214
1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one
CID 40600268
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-2-(4-nitropyrazol-1-yl)propanamide;hydrochloride
CID 119459576

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid (CID 119166615) is 1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid is CC(C)(C(=O)N1CCC(C(=O)O)CC1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid?
The InChIKey is XQTMYYASFYYZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-13(2,16-8-10(7-14-16)17(21)22)12(20)15-5-3-9(4-6-15)11(18)19/h7-9H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid?
1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid has a molecular weight of 310.31 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119166615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).