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

C13H20N4O4 — CID 66029443

IUPAC3-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidine-3-carboxylic acid
SMILESCc1nn(C(C)C)c(N2CCC(C)(C(=O)O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-8(2)16-11(10(17(20)21)9(3)14-16)15-6-5-13(4,7-15)12(18)19/h8H,5-7H2,1-4H3,(H,18,19)
InChIKeySKPVLXLCTJRHME-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.98
Rot. Bonds4

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

3-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 66029443) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidine-3-carboxylic acid
PubChem CID66029443
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name3-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidine-3-carboxylic acid
SMILESCc1nn(C(C)C)c(N2CCC(C)(C(=O)O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-8(2)16-11(10(17(20)21)9(3)14-16)15-6-5-13(4,7-15)12(18)19/h8H,5-7H2,1-4H3,(H,18,19)
InChIKeySKPVLXLCTJRHME-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
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

4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol
CID 81115410
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid
CID 66012964
[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol
CID 66027192
2,2-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperazine
CID 66027950
[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanol
CID 66029118
2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine
CID 66029689
[4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanamine
CID 114961739
3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 63147135
3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 55166924
4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol
CID 66023937
3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid
CID 122052514
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidine-3-carboxylic acid (CID 66029443) is 3-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidine-3-carboxylic acid is Cc1nn(C(C)C)c(N2CCC(C)(C(=O)O)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is SKPVLXLCTJRHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-8(2)16-11(10(17(20)21)9(3)14-16)15-6-5-13(4,7-15)12(18)19/h8H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 3-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 66029443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).