N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

C13H13BrN4O3 — CID 135644197

IUPACN-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)c2cc(C)[nH]n2)c1O
InChIInChI=1S/C13H13BrN4O3/c1-7-3-10(17-16-7)13(20)18-15-6-8-4-9(14)5-11(21-2)12(8)19/h3-6,19H,1-2H3,(H,16,17)(H,18,20)/b15-6+
InChIKeyGVRAOMFBQHKUIC-GIDUJCDVSA-N
MW353.18 g/mol
LogP1.96
Rot. Bonds4

About N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 135644197) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID135644197
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC NameN-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)c2cc(C)[nH]n2)c1O
InChIInChI=1S/C13H13BrN4O3/c1-7-3-10(17-16-7)13(20)18-15-6-8-4-9(14)5-11(21-2)12(8)19/h3-6,19H,1-2H3,(H,16,17)(H,18,20)/b15-6+
InChIKeyGVRAOMFBQHKUIC-GIDUJCDVSA-N
XLogP1.96
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 51.96
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 135644197) is N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is COc1cc(Br)cc(/C=N/NC(=O)c2cc(C)[nH]n2)c1O.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is GVRAOMFBQHKUIC-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-7-3-10(17-16-7)13(20)18-15-6-8-4-9(14)5-11(21-2)12(8)19/h3-6,19H,1-2H3,(H,16,17)(H,18,20)/b15-6+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 353.18 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135644197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).