[(4-methylphenyl)methylideneamino] 1-methyl-4-nitropyrazole-3-carboxylate

C13H12N4O4 — CID 2180273

IUPAC[(4-methylphenyl)methylideneamino] 1-methyl-4-nitropyrazole-3-carboxylate
SMILESCc1ccc(C=NOC(=O)c2nn(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12N4O4/c1-9-3-5-10(6-4-9)7-14-21-13(18)12-11(17(19)20)8-16(2)15-12/h3-8H,1-2H3
InChIKeyBEWHYKWFVRJUPQ-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.83
Rot. Bonds4

About [(4-methylphenyl)methylideneamino] 1-methyl-4-nitropyrazole-3-carboxylate

[(4-methylphenyl)methylideneamino] 1-methyl-4-nitropyrazole-3-carboxylate (PubChem CID 2180273) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is [(4-methylphenyl)methylideneamino] 1-methyl-4-nitropyrazole-3-carboxylate.

Molecular Properties

Compound Name[(4-methylphenyl)methylideneamino] 1-methyl-4-nitropyrazole-3-carboxylate
PubChem CID2180273
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name[(4-methylphenyl)methylideneamino] 1-methyl-4-nitropyrazole-3-carboxylate
SMILESCc1ccc(C=NOC(=O)c2nn(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12N4O4/c1-9-3-5-10(6-4-9)7-14-21-13(18)12-11(17(19)20)8-16(2)15-12/h3-8H,1-2H3
InChIKeyBEWHYKWFVRJUPQ-UHFFFAOYSA-N
XLogP1.83
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [(4-methylphenyl)methylideneamino] 1-methyl-4-nitropyrazole-3-carboxylate?
The IUPAC name of [(4-methylphenyl)methylideneamino] 1-methyl-4-nitropyrazole-3-carboxylate (CID 2180273) is [(4-methylphenyl)methylideneamino] 1-methyl-4-nitropyrazole-3-carboxylate.
What is the SMILES notation for [(4-methylphenyl)methylideneamino] 1-methyl-4-nitropyrazole-3-carboxylate?
The canonical SMILES for [(4-methylphenyl)methylideneamino] 1-methyl-4-nitropyrazole-3-carboxylate is Cc1ccc(C=NOC(=O)c2nn(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [(4-methylphenyl)methylideneamino] 1-methyl-4-nitropyrazole-3-carboxylate?
The InChIKey is BEWHYKWFVRJUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-9-3-5-10(6-4-9)7-14-21-13(18)12-11(17(19)20)8-16(2)15-12/h3-8H,1-2H3.
What are the key properties of [(4-methylphenyl)methylideneamino] 1-methyl-4-nitropyrazole-3-carboxylate?
[(4-methylphenyl)methylideneamino] 1-methyl-4-nitropyrazole-3-carboxylate has a molecular weight of 288.26 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)methylideneamino] 1-methyl-4-nitropyrazole-3-carboxylate is sourced from PubChem (CID 2180273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).