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

C13H13BrN4O3 — CID 135455079

IUPAC4-bromo-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCOc1ccc(/C=N/NC(=O)c2[nH]ncc2Br)c(O)c1
InChIInChI=1S/C13H13BrN4O3/c1-2-21-9-4-3-8(11(19)5-9)6-15-18-13(20)12-10(14)7-16-17-12/h3-7,19H,2H2,1H3,(H,16,17)(H,18,20)/b15-6+
InChIKeyVGFJTRDWABYUMY-GIDUJCDVSA-N
MW353.18 g/mol
LogP2.04
Rot. Bonds5

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

4-bromo-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 135455079) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID135455079
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name4-bromo-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCOc1ccc(/C=N/NC(=O)c2[nH]ncc2Br)c(O)c1
InChIInChI=1S/C13H13BrN4O3/c1-2-21-9-4-3-8(11(19)5-9)6-15-18-13(20)12-10(14)7-16-17-12/h3-7,19H,2H2,1H3,(H,16,17)(H,18,20)/b15-6+
InChIKeyVGFJTRDWABYUMY-GIDUJCDVSA-N
XLogP2.04
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.04
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 4-bromo-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 135455079) is 4-bromo-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is CCOc1ccc(/C=N/NC(=O)c2[nH]ncc2Br)c(O)c1.
What is the InChIKey of 4-bromo-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is VGFJTRDWABYUMY-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-2-21-9-4-3-8(11(19)5-9)6-15-18-13(20)12-10(14)7-16-17-12/h3-7,19H,2H2,1H3,(H,16,17)(H,18,20)/b15-6+.
What are the key properties of 4-bromo-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
4-bromo-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 353.18 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135455079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).