4-bromo-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide

C17H15BrN4O2 — CID 6874805

IUPAC4-bromo-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2c(Br)cnn2C)c2ccccc12
InChIInChI=1S/C17H15BrN4O2/c1-22-16(14(18)10-20-22)17(23)21-19-9-11-7-8-15(24-2)13-6-4-3-5-12(11)13/h3-10H,1-2H3,(H,21,23)/b19-9+
InChIKeyACCSOEUXFNIVGH-DJKKODMXSA-N
MW387.24 g/mol
LogP3.11
Rot. Bonds4

About 4-bromo-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide

4-bromo-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide (PubChem CID 6874805) has the molecular formula C17H15BrN4O2 and a molecular weight of 387.24 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide
PubChem CID6874805
Molecular FormulaC17H15BrN4O2
Molecular Weight387.24 g/mol
Exact Mass386.04
IUPAC Name4-bromo-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2c(Br)cnn2C)c2ccccc12
InChIInChI=1S/C17H15BrN4O2/c1-22-16(14(18)10-20-22)17(23)21-19-9-11-7-8-15(24-2)13-6-4-3-5-12(11)13/h3-10H,1-2H3,(H,21,23)/b19-9+
InChIKeyACCSOEUXFNIVGH-DJKKODMXSA-N
XLogP3.11
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide (CID 6874805) is 4-bromo-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide is COc1ccc(/C=N/NC(=O)c2c(Br)cnn2C)c2ccccc12.
What is the InChIKey of 4-bromo-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The InChIKey is ACCSOEUXFNIVGH-DJKKODMXSA-N. The full InChI is InChI=1S/C17H15BrN4O2/c1-22-16(14(18)10-20-22)17(23)21-19-9-11-7-8-15(24-2)13-6-4-3-5-12(11)13/h3-10H,1-2H3,(H,21,23)/b19-9+.
What are the key properties of 4-bromo-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide?
4-bromo-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide has a molecular weight of 387.24 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 6874805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).