[(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] acetate

C9H13N5O4 — CID 19615728

IUPAC[(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] acetate
SMILESCC(=O)O/N=C(/N)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C9H13N5O4/c1-5-9(14(16)17)6(2)13(11-5)4-8(10)12-18-7(3)15/h4H2,1-3H3,(H2,10,12)
InChIKeyQFKPWEWQSIKKBD-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.24
Rot. Bonds4

About [(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] acetate

[(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] acetate (PubChem CID 19615728) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is [(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] acetate
PubChem CID19615728
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Name[(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] acetate
SMILESCC(=O)O/N=C(/N)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C9H13N5O4/c1-5-9(14(16)17)6(2)13(11-5)4-8(10)12-18-7(3)15/h4H2,1-3H3,(H2,10,12)
InChIKeyQFKPWEWQSIKKBD-UHFFFAOYSA-N
XLogP0.24
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] acetate?
The IUPAC name of [(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] acetate (CID 19615728) is [(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] acetate?
The canonical SMILES for [(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] acetate is CC(=O)O/N=C(/N)Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of [(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] acetate?
The InChIKey is QFKPWEWQSIKKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4/c1-5-9(14(16)17)6(2)13(11-5)4-8(10)12-18-7(3)15/h4H2,1-3H3,(H2,10,12).
What are the key properties of [(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] acetate?
[(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] acetate has a molecular weight of 255.23 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] acetate is sourced from PubChem (CID 19615728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).