4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide

C15H11BrN4O2 — CID 135517071

IUPAC4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1c(O)ccc2ccccc12)c1[nH]ncc1Br
InChIInChI=1S/C15H11BrN4O2/c16-12-8-18-19-14(12)15(22)20-17-7-11-10-4-2-1-3-9(10)5-6-13(11)21/h1-8,21H,(H,18,19)(H,20,22)/b17-7+
InChIKeyXTTLUNFROHAZTJ-REZTVBANSA-N
MW359.18 g/mol
LogP2.79
Rot. Bonds3

About 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide

4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 135517071) has the molecular formula C15H11BrN4O2 and a molecular weight of 359.18 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID135517071
Molecular FormulaC15H11BrN4O2
Molecular Weight359.18 g/mol
Exact Mass358.01
IUPAC Name4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1c(O)ccc2ccccc12)c1[nH]ncc1Br
InChIInChI=1S/C15H11BrN4O2/c16-12-8-18-19-14(12)15(22)20-17-7-11-10-4-2-1-3-9(10)5-6-13(11)21/h1-8,21H,(H,18,19)(H,20,22)/b17-7+
InChIKeyXTTLUNFROHAZTJ-REZTVBANSA-N
XLogP2.79
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'-[(2-hydroxynaphthalen-1-yl)methylidene]-3-(naphthalen-2-yl)-1H-pyrazole-5-carbohydrazide
CID 135515522
4-bromo-N'-(2-hydroxy-5-methylbenzylidene)-1H-pyrazole-5-carbohydrazide
CID 135459549
N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]-1-methyl-1H-pyrazole-5-carbohydrazide
CID 135550918
(E)-N'-((2-hydroxynaphthalen-1-yl)methylene)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carbohydrazide
CID 135458722
N-[(E)-(2-hydroxy-1-naphthyl)methyleneamino]-1H-pyrazole-5-carboxamide
CID 135400494
N'-[(2-hydroxy-1-naphthyl)methylene]-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
CID 135411740
(E)-N'-((2-hydroxynaphthalen-1-yl)methylene)-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135549922
5-cyclopropyl-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 136382955
4-bromo-N'-[(2-hydroxy-1-naphthyl)methylene]-1,5-dimethyl-1H-pyrazole-3-carbohydrazide
CID 135533649
4-Iodo-1-methyl-1H-pyrazole-3-carboxylic acid (2-hydroxy-naphthalen-1-ylmethylene)-hydrazide
CID 135537502
N'-((2-HO-1-Naphthyl)methylene)3-(4-isobutylphenyl)-1H-pyrazole-5-carbohydrazide
CID 135554391
(E)-N'-(2-hydroxybenzylidene)-3-(naphthalen-1-yl)-1H-pyrazole-5-carbohydrazide
CID 135642366

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 135517071) is 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1c(O)ccc2ccccc12)c1[nH]ncc1Br.
What is the InChIKey of 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is XTTLUNFROHAZTJ-REZTVBANSA-N. The full InChI is InChI=1S/C15H11BrN4O2/c16-12-8-18-19-14(12)15(22)20-17-7-11-10-4-2-1-3-9(10)5-6-13(11)21/h1-8,21H,(H,18,19)(H,20,22)/b17-7+.
What are the key properties of 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 359.18 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135517071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).