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

C11H18N4O4 — CID 66011790

IUPAC2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC(C(=O)O)C(C)C
InChIInChI=1S/C11H18N4O4/c1-5-14-10(9(15(18)19)7(4)13-14)12-8(6(2)3)11(16)17/h6,8,12H,5H2,1-4H3,(H,16,17)
InChIKeyUKRQRLQMEUURIT-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.64
Rot. Bonds6

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

2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid (PubChem CID 66011790) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid
PubChem CID66011790
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC(C(=O)O)C(C)C
InChIInChI=1S/C11H18N4O4/c1-5-14-10(9(15(18)19)7(4)13-14)12-8(6(2)3)11(16)17/h6,8,12H,5H2,1-4H3,(H,16,17)
InChIKeyUKRQRLQMEUURIT-UHFFFAOYSA-N
XLogP1.64
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.64
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'}

Analyze 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66012374
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methoxypropanoic acid
CID 81078597
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol
CID 66012422
N-ethyl-2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propanamide
CID 66012011
N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 114417991
methyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate
CID 66012853
1-ethyl-3-methyl-N-[1-(4-methylphenyl)ethyl]-4-nitropyrazol-5-amine
CID 66011430
4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid
CID 66012323
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutanamide
CID 106346089
1-ethyl-3-methyl-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)pyrazol-5-amine
CID 66012792
5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid
CID 66013355
1-ethyl-N-[1-(furan-2-yl)ethyl]-3-methyl-4-nitropyrazol-5-amine
CID 66011416

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid (CID 66011790) is 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid is CCn1nc(C)c([N+](=O)[O-])c1NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid?
The InChIKey is UKRQRLQMEUURIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-5-14-10(9(15(18)19)7(4)13-14)12-8(6(2)3)11(16)17/h6,8,12H,5H2,1-4H3,(H,16,17).
What are the key properties of 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid?
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid has a molecular weight of 270.29 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 66011790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).