1-(1,3-dimethyl-4-nitropyrazol-5-yl)-5-methylpiperidine-3-carboxylic acid

C12H18N4O4 — CID 122107001

IUPAC1-(1,3-dimethyl-4-nitropyrazol-5-yl)-5-methylpiperidine-3-carboxylic acid
SMILESCc1nn(C)c(N2CC(C)CC(C(=O)O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-7-4-9(12(17)18)6-15(5-7)11-10(16(19)20)8(2)13-14(11)3/h7,9H,4-6H2,1-3H3,(H,17,18)
InChIKeyAWJBMEVBHWAXFR-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.18
Rot. Bonds3

About 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-5-methylpiperidine-3-carboxylic acid

1-(1,3-dimethyl-4-nitropyrazol-5-yl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122107001) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-dimethyl-4-nitropyrazol-5-yl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122107001
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name1-(1,3-dimethyl-4-nitropyrazol-5-yl)-5-methylpiperidine-3-carboxylic acid
SMILESCc1nn(C)c(N2CC(C)CC(C(=O)O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-7-4-9(12(17)18)6-15(5-7)11-10(16(19)20)8(2)13-14(11)3/h7,9H,4-6H2,1-3H3,(H,17,18)
InChIKeyAWJBMEVBHWAXFR-UHFFFAOYSA-N
XLogP1.18
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.18
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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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-5-methylpiperidine-3-carboxylic acid (CID 122107001) is 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-5-methylpiperidine-3-carboxylic acid is Cc1nn(C)c(N2CC(C)CC(C(=O)O)C2)c1[N+](=O)[O-].
What is the InChIKey of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is AWJBMEVBHWAXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-7-4-9(12(17)18)6-15(5-7)11-10(16(19)20)8(2)13-14(11)3/h7,9H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-5-methylpiperidine-3-carboxylic acid?
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122107001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).