3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid

C10H16N4O4 — CID 66012374

IUPAC3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCC(C)C(=O)O
InChIInChI=1S/C10H16N4O4/c1-4-13-9(11-5-6(2)10(15)16)8(14(17)18)7(3)12-13/h6,11H,4-5H2,1-3H3,(H,15,16)
InChIKeyLFZMMGQTOLDYMH-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.25
Rot. Bonds6

About 3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid

3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid (PubChem CID 66012374) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
PubChem CID66012374
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCC(C)C(=O)O
InChIInChI=1S/C10H16N4O4/c1-4-13-9(11-5-6(2)10(15)16)8(14(17)18)7(3)12-13/h6,11H,4-5H2,1-3H3,(H,15,16)
InChIKeyLFZMMGQTOLDYMH-UHFFFAOYSA-N
XLogP1.25
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.25
H-Bond Donors ≤ 52
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-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid
CID 66011790
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol
CID 66013564
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methoxypropanoic acid
CID 81078597
5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid
CID 66013355
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine
CID 102914171
N-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]acetamide
CID 66012195
N-(2,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66029159
6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid
CID 66012370
N-ethyl-2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propanamide
CID 66012011
N-ethyl-N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66013610
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol
CID 66012422

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid (CID 66012374) is 3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid is CCn1nc(C)c([N+](=O)[O-])c1NCC(C)C(=O)O.
What is the InChIKey of 3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid?
The InChIKey is LFZMMGQTOLDYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-4-13-9(11-5-6(2)10(15)16)8(14(17)18)7(3)12-13/h6,11H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid?
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid has a molecular weight of 256.26 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 66012374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).