4-bromo-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide

C14H12Br2N4O3 — CID 6873334

IUPAC4-bromo-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)c1Br
InChIInChI=1S/C14H12Br2N4O3/c1-7-12(16)13(20(2)19-7)14(21)18-17-5-8-3-10-11(4-9(8)15)23-6-22-10/h3-5H,6H2,1-2H3,(H,18,21)/b17-5+
InChIKeyVUMNSPCIZORHPY-YAXRCOADSA-N
MW444.08 g/mol
LogP2.75
Rot. Bonds3

About 4-bromo-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide

4-bromo-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 6873334) has the molecular formula C14H12Br2N4O3 and a molecular weight of 444.08 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID6873334
Molecular FormulaC14H12Br2N4O3
Molecular Weight444.08 g/mol
Exact Mass441.93
IUPAC Name4-bromo-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)c1Br
InChIInChI=1S/C14H12Br2N4O3/c1-7-12(16)13(20(2)19-7)14(21)18-17-5-8-3-10-11(4-9(8)15)23-6-22-10/h3-5H,6H2,1-2H3,(H,18,21)/b17-5+
InChIKeyVUMNSPCIZORHPY-YAXRCOADSA-N
XLogP2.75
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.08
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-bromo-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide (CID 6873334) is 4-bromo-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)c1Br.
What is the InChIKey of 4-bromo-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is VUMNSPCIZORHPY-YAXRCOADSA-N. The full InChI is InChI=1S/C14H12Br2N4O3/c1-7-12(16)13(20(2)19-7)14(21)18-17-5-8-3-10-11(4-9(8)15)23-6-22-10/h3-5H,6H2,1-2H3,(H,18,21)/b17-5+.
What are the key properties of 4-bromo-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
4-bromo-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 444.08 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 6873334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).