4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide

C17H15BrN4O2 — CID 135533649

IUPAC4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1c(Br)c(C(=O)N/N=C/c2c(O)ccc3ccccc23)nn1C
InChIInChI=1S/C17H15BrN4O2/c1-10-15(18)16(21-22(10)2)17(24)20-19-9-13-12-6-4-3-5-11(12)7-8-14(13)23/h3-9,23H,1-2H3,(H,20,24)/b19-9+
InChIKeyVZMWEVJCADCLRO-DJKKODMXSA-N
MW387.24 g/mol
LogP3.11
Rot. Bonds3

About 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide

4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 135533649) has the molecular formula C17H15BrN4O2 and a molecular weight of 387.24 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide
PubChem CID135533649
Molecular FormulaC17H15BrN4O2
Molecular Weight387.24 g/mol
Exact Mass386.04
IUPAC Name4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1c(Br)c(C(=O)N/N=C/c2c(O)ccc3ccccc23)nn1C
InChIInChI=1S/C17H15BrN4O2/c1-10-15(18)16(21-22(10)2)17(24)20-19-9-13-12-6-4-3-5-11(12)7-8-14(13)23/h3-9,23H,1-2H3,(H,20,24)/b19-9+
InChIKeyVZMWEVJCADCLRO-DJKKODMXSA-N
XLogP3.11
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]-1-methyl-1H-pyrazole-5-carbohydrazide
CID 135550918
4-bromo-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-methylpyrazole-3-carboxamide
CID 6874805
4-bromo-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]-1H-pyrazole-5-carbohydrazide
CID 135517071
(e)-3-(3,5-Dimethyl-1h-pyrazol-1-yl)-n'-((2-hydroxynaphthalen-1-yl)methylene)propanehydrazide
CID 135541142
(E)-N'-((2-hydroxynaphthalen-1-yl)methylene)-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135549922
4-Iodo-1-methyl-1H-pyrazole-3-carboxylic acid (2-hydroxy-naphthalen-1-ylmethylene)-hydrazide
CID 135537502
4-bromo-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1547703
4-(7-Hydroxynaphthalen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 167852231
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methylpyrazole-3-carboxamide
CID 910024
3-(3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 917404
4-Bromo-N'-((4-methoxynaphthalen-1-yl)methylene)-1-methyl-1H-pyrazole-5-carbohydrazide
CID 1028443
3-tert-butyl-N'-[(2-hydroxy-1-naphthyl)methylene]-1H-pyrazole-5-carbohydrazide
CID 135458711

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide (CID 135533649) is 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide is Cc1c(Br)c(C(=O)N/N=C/c2c(O)ccc3ccccc23)nn1C.
What is the InChIKey of 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is VZMWEVJCADCLRO-DJKKODMXSA-N. The full InChI is InChI=1S/C17H15BrN4O2/c1-10-15(18)16(21-22(10)2)17(24)20-19-9-13-12-6-4-3-5-11(12)7-8-14(13)23/h3-9,23H,1-2H3,(H,20,24)/b19-9+.
What are the key properties of 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide?
4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 387.24 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 135533649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).