1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid

C11H16N4O4 — CID 66019711

IUPAC1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid
SMILESCC(C)c1nn(C)c(N2CC(C(=O)O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O4/c1-6(2)8-9(15(18)19)10(13(3)12-8)14-4-7(5-14)11(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyIIJCJIVCANKDBL-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.97
Rot. Bonds4

About 1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid

1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid (PubChem CID 66019711) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid
PubChem CID66019711
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid
SMILESCC(C)c1nn(C)c(N2CC(C(=O)O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O4/c1-6(2)8-9(15(18)19)10(13(3)12-8)14-4-7(5-14)11(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyIIJCJIVCANKDBL-UHFFFAOYSA-N
XLogP0.97
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.97
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-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperazine
CID 66018750
N-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-amine
CID 115300788
3-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol
CID 66018039
N-methyl-1-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanamine
CID 66017059
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-5-methylpiperidine-3-carboxylic acid
CID 122107001
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
CID 7174458
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
CID 45097304
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid
CID 66017778
1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid
CID 66017843
N-(3,5-dimethylcyclohexyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019563
1-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine
CID 66019157
1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine
CID 66019537

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid (CID 66019711) is 1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid is CC(C)c1nn(C)c(N2CC(C(=O)O)C2)c1[N+](=O)[O-].
What is the InChIKey of 1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid?
The InChIKey is IIJCJIVCANKDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-6(2)8-9(15(18)19)10(13(3)12-8)14-4-7(5-14)11(16)17/h6-7H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid?
1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid is sourced from PubChem (CID 66019711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).