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

C13H17N7O4 — CID 51852011

IUPAC[(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 1-ethylpyrazole-3-carboxylate
SMILESCCn1ccc(C(=O)O/N=C(/N)Cn2nc(C)c([N+](=O)[O-])c2C)n1
InChIInChI=1S/C13H17N7O4/c1-4-18-6-5-10(16-18)13(21)24-17-11(14)7-19-9(3)12(20(22)23)8(2)15-19/h5-6H,4,7H2,1-3H3,(H2,14,17)
InChIKeyCSHTZXFMFHSRRR-UHFFFAOYSA-N
MW335.32 g/mol
LogP0.75
Rot. Bonds6

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

[(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 1-ethylpyrazole-3-carboxylate (PubChem CID 51852011) has the molecular formula C13H17N7O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is [(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 1-ethylpyrazole-3-carboxylate
PubChem CID51852011
Molecular FormulaC13H17N7O4
Molecular Weight335.32 g/mol
Exact Mass335.13
IUPAC Name[(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 1-ethylpyrazole-3-carboxylate
SMILESCCn1ccc(C(=O)O/N=C(/N)Cn2nc(C)c([N+](=O)[O-])c2C)n1
InChIInChI=1S/C13H17N7O4/c1-4-18-6-5-10(16-18)13(21)24-17-11(14)7-19-9(3)12(20(22)23)8(2)15-19/h5-6H,4,7H2,1-3H3,(H2,14,17)
InChIKeyCSHTZXFMFHSRRR-UHFFFAOYSA-N
XLogP0.75
TPSA143.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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

1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 102534000
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N'-hydroxyethanimidamide
CID 51852290
2-(4-ethoxyphenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869262
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide
CID 19264817
N-butyl-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265041
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278324
(E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(1-ethylpyrazol-3-yl)methanimine
CID 19586618
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 19292128
N-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19515848
2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869225

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 1-ethylpyrazole-3-carboxylate?
The IUPAC name of [(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 1-ethylpyrazole-3-carboxylate (CID 51852011) is [(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for [(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 1-ethylpyrazole-3-carboxylate?
The canonical SMILES for [(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 1-ethylpyrazole-3-carboxylate is CCn1ccc(C(=O)O/N=C(/N)Cn2nc(C)c([N+](=O)[O-])c2C)n1.
What is the InChIKey of [(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 1-ethylpyrazole-3-carboxylate?
The InChIKey is CSHTZXFMFHSRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O4/c1-4-18-6-5-10(16-18)13(21)24-17-11(14)7-19-9(3)12(20(22)23)8(2)15-19/h5-6H,4,7H2,1-3H3,(H2,14,17).
What are the key properties of [(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 1-ethylpyrazole-3-carboxylate?
[(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 1-ethylpyrazole-3-carboxylate has a molecular weight of 335.32 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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] 1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 51852011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).