4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methyloxolane-3-carboxylic acid

C12H18N4O5 — CID 66249327

IUPAC4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC1COCC1(C)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-4-15-10(9(16(19)20)7(2)14-15)13-8-5-21-6-12(8,3)11(17)18/h8,13H,4-6H2,1-3H3,(H,17,18)
InChIKeyQZQVGTNIWWGIIO-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.02
Rot. Bonds5

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

4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methyloxolane-3-carboxylic acid (PubChem CID 66249327) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methyloxolane-3-carboxylic acid
PubChem CID66249327
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC1COCC1(C)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-4-15-10(9(16(19)20)7(2)14-15)13-8-5-21-6-12(8,3)11(17)18/h8,13H,4-6H2,1-3H3,(H,17,18)
InChIKeyQZQVGTNIWWGIIO-UHFFFAOYSA-N
XLogP1.02
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methyloxolane-3-carboxylic 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

4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]oxane-4-carboxylic acid
CID 115292224
4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid
CID 66013550
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclobutan-1-ol
CID 66011060
N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66012574
3-methyl-4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
CID 66248927
1-ethyl-3-methyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine
CID 66010827
3-methyl-4-(4-methyl-3-nitroanilino)oxolane-3-carboxylic acid
CID 66249715
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83209373
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66012374
1-ethyl-N-(4-ethylcyclohexyl)-3-methyl-4-nitropyrazol-5-amine
CID 66011038
2-[1-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclopentyl]acetic acid
CID 66010819
3-methyl-4-(2-nitroanilino)oxolane-3-carboxylic acid
CID 66248342

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methyloxolane-3-carboxylic acid (CID 66249327) is 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methyloxolane-3-carboxylic acid is CCn1nc(C)c([N+](=O)[O-])c1NC1COCC1(C)C(=O)O.
What is the InChIKey of 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is QZQVGTNIWWGIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-4-15-10(9(16(19)20)7(2)14-15)13-8-5-21-6-12(8,3)11(17)18/h8,13H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methyloxolane-3-carboxylic acid?
4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 66249327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).