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

C12H18N4O4 — CID 115445571

IUPAC1-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCCc1nn(C)c(NCC2(C(=O)O)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-3-8-9(16(19)20)10(15(2)14-8)13-7-12(11(17)18)5-4-6-12/h13H,3-7H2,1-2H3,(H,17,18)
InChIKeyGFJFDAUGRMLTDU-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.56
Rot. Bonds6

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

1-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445571) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115445571
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name1-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCCc1nn(C)c(NCC2(C(=O)O)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-3-8-9(16(19)20)10(15(2)14-8)13-7-12(11(17)18)5-4-6-12/h13H,3-7H2,1-2H3,(H,17,18)
InChIKeyGFJFDAUGRMLTDU-UHFFFAOYSA-N
XLogP1.56
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.56
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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Frequently Asked Questions

What is the IUPAC name of 1-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid (CID 115445571) is 1-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid is CCc1nn(C)c(NCC2(C(=O)O)CCC2)c1[N+](=O)[O-].
What is the InChIKey of 1-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is GFJFDAUGRMLTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-3-8-9(16(19)20)10(15(2)14-8)13-7-12(11(17)18)5-4-6-12/h13H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 1-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).