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

C17H15BrN4O2 — CID 5434440

IUPAC4-bromo-N-[(Z)-(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-OCKHKDLRSA-N
MW387.24 g/mol
LogP3.11
Rot. Bonds4

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

4-bromo-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide (PubChem CID 5434440) has the molecular formula C17H15BrN4O2 and a molecular weight of 387.24 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide
PubChem CID5434440
Molecular FormulaC17H15BrN4O2
Molecular Weight387.24 g/mol
Exact Mass386.04
IUPAC Name4-bromo-N-[(Z)-(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-OCKHKDLRSA-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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Related Compounds

4-bromo-N-[(E)-(2-ethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 19577428
4-bromo-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 136678562
4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 6874539
N-[(4-methoxynaphthalen-1-yl)methylideneamino]pyridine-4-carboxamide
CID 904375
2-chloro-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]benzamide
CID 6870033
4-chloro-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]benzamide
CID 5416523
4-chloro-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 135588694
3-methoxy-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]naphthalene-2-carboxamide
CID 6044173
3-chloro-N-[(4-methoxynaphthalen-1-yl)methylideneamino]benzamide
CID 693396
N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-methylthiophene-2-carboxamide
CID 5410848
N-[(4-methoxynaphthalen-1-yl)methylideneamino]-2-methylfuran-3-carboxamide
CID 932462
4-bromo-N-[(3-fluorophenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 1225347

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide (CID 5434440) is 4-bromo-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(Z)-(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-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The InChIKey is ACCSOEUXFNIVGH-OCKHKDLRSA-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-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide?
4-bromo-N-[(Z)-(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-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 5434440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).